REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fz6_1_F DATA FIRST_RESID 12 DATA SEQUENCE ELLDSRFGAK SISTIAESKR FPLHEMRDDV AFQIINDELY LDGNARQNLA DATA SEQUENCE TFCQTWDDEN VHKLMDLSIN KNWIDKEEYP QSAAIDLRCV NMVADLWHAP DATA SEQUENCE APKNGQAVGT NTIGSSEACM LGGMAMKWRW RKRMEAAGKP TDKPNLVCGP DATA SEQUENCE VQICWHKFAR YWDVELREIP MRPGQLFMDP KRMIEACDEN TIGVVPTFGV DATA SEQUENCE TYTGNYEFPQ PLHDALDKFQ ADTGIDIDMH IDAASGGFLA PFVAPDIVWD DATA SEQUENCE FRLPRVKSIS ASGHKFGLAP LGCGWVIWRD EEALPQELVF NVDYLGGQIG DATA SEQUENCE TFAINFSRPA GQVIAQYYEF LRLGREGYTK VQNASYQVAA YLADEIAKLG DATA SEQUENCE PYEFICTGRP DEGIPAVCFK LKDGEDPGYT LYDLSERLRL RGWQVPAFTL DATA SEQUENCE GGEATDIVVM RIMCRRGFEM DFAELLLEDY KASLKYLSDH PKLQGIAQQN DATA SEQUENCE SFKHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.603 176.600 0.006 0.000 1.382 12 E CA 0.000 56.402 56.400 0.004 0.000 0.976 12 E CB 0.000 29.701 29.700 0.003 0.000 0.812 13 L N 1.663 122.890 121.223 0.007 0.000 2.540 13 L HA 0.162 4.491 4.340 -0.018 0.000 0.276 13 L C 0.567 177.446 176.870 0.015 0.000 1.212 13 L CA 0.889 55.733 54.840 0.008 0.000 0.893 13 L CB -0.161 41.903 42.059 0.008 0.000 1.138 13 L HN 0.313 nan 8.230 nan 0.000 0.491 14 L N 2.554 123.785 121.223 0.013 0.000 2.332 14 L HA 0.529 4.858 4.340 -0.018 0.000 0.269 14 L C 0.109 176.992 176.870 0.022 0.000 1.016 14 L CA -0.773 54.081 54.840 0.022 0.000 0.809 14 L CB 1.559 43.627 42.059 0.014 0.000 1.280 14 L HN 0.485 nan 8.230 nan 0.000 0.447 15 D N -0.502 119.923 120.400 0.042 0.000 2.217 15 D HA 0.150 4.779 4.640 -0.018 0.000 0.243 15 D C 0.569 176.827 176.300 -0.070 0.000 1.054 15 D CA -0.119 53.886 54.000 0.008 0.000 0.838 15 D CB 2.027 42.899 40.800 0.120 0.000 1.162 15 D HN 0.603 nan 8.370 nan 0.000 0.472 16 S N 3.460 119.080 115.700 -0.134 0.000 2.489 16 S HA -0.034 4.425 4.470 -0.018 0.000 0.228 16 S C 1.557 176.022 174.600 -0.224 0.000 0.995 16 S CA 0.230 58.347 58.200 -0.139 0.000 0.934 16 S CB 0.152 63.284 63.200 -0.114 0.000 0.771 16 S HN 0.466 nan 8.310 nan 0.000 0.522 17 R N -0.021 120.220 120.500 -0.432 0.000 2.090 17 R HA 0.136 4.465 4.340 -0.018 0.000 0.228 17 R C 0.790 176.731 176.300 -0.598 0.000 1.110 17 R CA 1.454 57.132 56.100 -0.703 0.000 0.973 17 R CB -0.260 29.238 30.300 -1.337 0.000 0.869 17 R HN 0.523 nan 8.270 nan 0.000 0.440 18 F N -1.162 118.781 119.950 -0.011 0.000 2.682 18 F HA 0.371 4.885 4.527 -0.021 0.000 0.308 18 F C 1.260 177.057 175.800 -0.006 0.000 1.093 18 F CA -0.179 57.818 58.000 -0.005 0.000 1.244 18 F CB 0.268 39.267 39.000 -0.002 0.000 1.052 18 F HN 0.078 nan 8.300 nan 0.000 0.573 19 G N 1.311 110.165 108.800 0.090 0.000 2.341 19 G HA2 -0.025 3.924 3.960 -0.018 0.000 0.292 19 G HA3 -0.025 3.924 3.960 -0.018 0.000 0.292 19 G C 0.165 175.113 174.900 0.080 0.000 1.021 19 G CA 0.391 45.526 45.100 0.059 0.000 0.905 19 G HN 0.768 nan 8.290 nan 0.000 0.508 20 A N -1.033 121.858 122.820 0.117 0.000 2.532 20 A HA 0.843 5.152 4.320 -0.018 0.000 0.290 20 A C 0.324 177.956 177.584 0.080 0.000 1.143 20 A CA -0.010 52.084 52.037 0.095 0.000 0.728 20 A CB 0.939 20.003 19.000 0.107 0.000 1.317 20 A HN 0.716 nan 8.150 nan 0.000 0.414 21 K N 0.728 121.158 120.400 0.050 0.000 2.524 21 K HA 0.141 4.450 4.320 -0.018 0.000 0.279 21 K C 0.211 176.846 176.600 0.057 0.000 0.993 21 K CA 0.408 56.718 56.287 0.039 0.000 1.030 21 K CB 0.256 32.767 32.500 0.018 0.000 0.891 21 K HN 0.640 nan 8.250 nan 0.000 0.488 22 S N 3.846 119.578 115.700 0.054 0.000 2.548 22 S HA 0.281 4.740 4.470 -0.018 0.000 0.277 22 S C -0.295 174.337 174.600 0.052 0.000 1.315 22 S CA -0.734 57.506 58.200 0.067 0.000 1.050 22 S CB 0.189 63.416 63.200 0.045 0.000 0.918 22 S HN 0.457 nan 8.310 nan 0.000 0.497 23 I N 3.969 124.578 120.570 0.065 0.000 2.355 23 I HA 0.279 4.439 4.170 -0.018 0.000 0.288 23 I C 0.220 176.360 176.117 0.039 0.000 0.999 23 I CA -0.031 61.293 61.300 0.040 0.000 1.163 23 I CB 1.789 39.803 38.000 0.023 0.000 1.316 23 I HN 0.515 nan 8.210 nan 0.000 0.454 24 S N 3.133 118.847 115.700 0.023 0.000 2.465 24 S HA 0.182 4.641 4.470 -0.018 0.000 0.279 24 S C 1.399 176.000 174.600 0.001 0.000 1.201 24 S CA -0.275 57.932 58.200 0.013 0.000 1.053 24 S CB 0.488 63.692 63.200 0.007 0.000 0.953 24 S HN 0.803 nan 8.310 nan 0.000 0.488 25 T N 3.527 118.079 114.554 -0.004 0.000 2.995 25 T HA 0.043 4.383 4.350 -0.018 0.000 0.269 25 T C 1.685 176.371 174.700 -0.023 0.000 1.091 25 T CA 0.647 62.735 62.100 -0.019 0.000 1.128 25 T CB -0.296 68.559 68.868 -0.022 0.000 0.891 25 T HN 0.652 nan 8.240 nan 0.000 0.492 26 I N 1.386 121.947 120.570 -0.016 0.000 2.235 26 I HA 0.185 4.344 4.170 -0.018 0.000 0.241 26 I C 1.857 177.965 176.117 -0.015 0.000 1.085 26 I CA 0.265 61.555 61.300 -0.016 0.000 1.378 26 I CB -0.480 37.512 38.000 -0.013 0.000 1.076 26 I HN 0.276 nan 8.210 nan 0.000 0.415 27 A N 0.715 123.529 122.820 -0.010 0.000 2.388 27 A HA 0.163 4.472 4.320 -0.018 0.000 0.257 27 A C 0.961 178.538 177.584 -0.011 0.000 1.095 27 A CA 0.077 52.110 52.037 -0.007 0.000 0.791 27 A CB 0.386 19.385 19.000 -0.001 0.000 1.029 27 A HN 0.510 nan 8.150 nan 0.000 0.489 28 E N 0.373 120.565 120.200 -0.012 0.000 3.628 28 E HA -0.217 4.122 4.350 -0.018 0.000 0.309 28 E C 0.747 177.322 176.600 -0.042 0.000 0.839 28 E CA 1.199 57.586 56.400 -0.022 0.000 1.123 28 E CB -1.577 28.111 29.700 -0.019 0.000 1.568 28 E HN 1.115 nan 8.360 nan 0.000 0.440 29 S N -1.115 114.564 115.700 -0.035 0.000 2.634 29 S HA 0.221 4.680 4.470 -0.018 0.000 0.221 29 S C 1.267 175.848 174.600 -0.032 0.000 0.952 29 S CA 0.407 58.580 58.200 -0.044 0.000 0.930 29 S CB 0.538 63.717 63.200 -0.036 0.000 0.780 29 S HN 0.225 nan 8.310 nan 0.000 0.498 30 K N 1.053 121.441 120.400 -0.020 0.000 2.329 30 K HA 0.347 4.656 4.320 -0.018 0.000 0.198 30 K C 0.387 176.990 176.600 0.006 0.000 1.085 30 K CA 0.532 56.815 56.287 -0.007 0.000 0.961 30 K CB 0.394 32.891 32.500 -0.004 0.000 0.971 30 K HN 0.480 nan 8.250 nan 0.000 0.502 31 R N -1.547 118.958 120.500 0.009 0.000 2.960 31 R HA 0.401 4.730 4.340 -0.018 0.000 0.249 31 R C -0.865 175.468 176.300 0.056 0.000 1.192 31 R CA -0.790 55.337 56.100 0.045 0.000 1.035 31 R CB -0.412 29.914 30.300 0.044 0.000 1.234 31 R HN -0.150 nan 8.270 nan 0.000 0.493 32 F N 2.011 121.942 119.950 -0.032 0.000 2.495 32 F HA 0.325 4.841 4.527 -0.018 0.000 0.365 32 F C -1.716 174.054 175.800 -0.051 0.000 1.090 32 F CA -1.591 56.387 58.000 -0.036 0.000 1.235 32 F CB 0.495 39.474 39.000 -0.035 0.000 1.119 32 F HN 0.379 nan 8.300 nan 0.000 0.562 33 P HA 0.078 nan 4.420 nan 0.000 0.269 33 P C 0.509 177.802 177.300 -0.010 0.000 1.215 33 P CA -0.037 62.998 63.100 -0.108 0.000 0.780 33 P CB 0.765 32.361 31.700 -0.174 0.000 0.898 34 L N 0.288 121.417 121.223 -0.157 0.000 2.168 34 L HA 0.054 4.383 4.340 -0.018 0.000 0.203 34 L C 1.002 177.665 176.870 -0.344 0.000 1.078 34 L CA 0.852 55.493 54.840 -0.331 0.000 0.780 34 L CB -0.452 41.191 42.059 -0.694 0.000 0.939 34 L HN 0.457 nan 8.230 nan 0.000 0.451 35 H N 0.145 119.235 119.070 0.033 0.000 2.651 35 H HA 0.369 4.914 4.556 -0.018 0.000 0.353 35 H C -0.442 174.893 175.328 0.012 0.000 1.178 35 H CA -0.797 55.264 56.048 0.020 0.000 1.224 35 H CB 0.911 30.678 29.762 0.007 0.000 1.702 35 H HN 0.060 nan 8.280 nan 0.000 0.550 36 E N 0.842 121.129 120.200 0.145 0.000 2.392 36 E HA 0.289 4.628 4.350 -0.018 0.000 0.256 36 E C -0.062 176.567 176.600 0.049 0.000 1.145 36 E CA -0.177 56.265 56.400 0.071 0.000 0.929 36 E CB 1.286 31.014 29.700 0.048 0.000 0.998 36 E HN 0.334 nan 8.360 nan 0.000 0.442 37 M N 0.455 120.061 119.600 0.012 0.000 2.520 37 M HA 0.289 4.758 4.480 -0.018 0.000 0.280 37 M C -1.330 174.949 176.300 -0.033 0.000 1.232 37 M CA -0.588 54.700 55.300 -0.020 0.000 0.892 37 M CB 2.140 34.723 32.600 -0.028 0.000 1.728 37 M HN 0.361 nan 8.290 nan 0.000 0.475 38 R N 1.791 122.255 120.500 -0.060 0.000 2.570 38 R HA 0.019 4.348 4.340 -0.018 0.000 0.277 38 R C 0.211 176.483 176.300 -0.047 0.000 1.039 38 R CA -0.032 56.035 56.100 -0.056 0.000 1.065 38 R CB 0.409 30.662 30.300 -0.080 0.000 0.964 38 R HN 0.612 nan 8.270 nan 0.000 0.428 39 D N 1.748 122.134 120.400 -0.023 0.000 2.123 39 D HA -0.170 4.459 4.640 -0.018 0.000 0.196 39 D C 0.838 177.152 176.300 0.024 0.000 0.992 39 D CA 1.531 55.531 54.000 -0.001 0.000 0.833 39 D CB 0.066 40.862 40.800 -0.007 0.000 0.954 39 D HN 0.507 nan 8.370 nan 0.000 0.455 40 D N -0.436 119.967 120.400 0.004 0.000 2.234 40 D HA -0.043 4.586 4.640 -0.018 0.000 0.205 40 D C 2.182 178.511 176.300 0.049 0.000 0.962 40 D CA 0.140 54.172 54.000 0.054 0.000 0.855 40 D CB 0.111 40.925 40.800 0.023 0.000 0.951 40 D HN 0.078 nan 8.370 nan 0.000 0.500 41 V N 1.191 121.040 119.914 -0.109 0.000 2.323 41 V HA -0.156 3.953 4.120 -0.018 0.000 0.244 41 V C 2.533 178.535 176.094 -0.153 0.000 1.041 41 V CA 1.522 63.623 62.300 -0.330 0.000 1.025 41 V CB -0.696 30.814 31.823 -0.522 0.000 0.656 41 V HN 0.155 nan 8.190 nan 0.000 0.451 42 A N -0.136 122.646 122.820 -0.064 0.000 1.927 42 A HA -0.315 3.994 4.320 -0.018 0.000 0.220 42 A C 2.128 179.742 177.584 0.049 0.000 1.185 42 A CA 2.492 54.525 52.037 -0.006 0.000 0.639 42 A CB -0.784 18.223 19.000 0.013 0.000 0.820 42 A HN 0.568 nan 8.150 nan 0.000 0.451 43 F N 0.235 120.173 119.950 -0.021 0.000 2.128 43 F HA -0.125 4.398 4.527 -0.008 0.000 0.295 43 F C 2.446 178.278 175.800 0.053 0.000 1.100 43 F CA 2.084 60.091 58.000 0.010 0.000 1.260 43 F CB -0.529 38.475 39.000 0.007 0.000 1.009 43 F HN 0.297 nan 8.300 nan 0.000 0.476 44 Q N 0.423 120.256 119.800 0.056 0.000 2.096 44 Q HA -0.216 4.113 4.340 -0.018 0.000 0.204 44 Q C 2.307 178.319 176.000 0.018 0.000 0.982 44 Q CA 2.418 58.251 55.803 0.051 0.000 0.850 44 Q CB -0.323 28.631 28.738 0.360 0.000 0.901 44 Q HN 0.528 nan 8.270 nan 0.000 0.422 45 I N 0.162 120.771 120.570 0.066 0.000 2.127 45 I HA -0.323 3.837 4.170 -0.018 0.000 0.241 45 I C 2.086 178.183 176.117 -0.034 0.000 1.075 45 I CA 1.269 62.607 61.300 0.063 0.000 1.334 45 I CB -0.208 37.827 38.000 0.059 0.000 1.040 45 I HN 0.224 nan 8.210 nan 0.000 0.405 46 I N 0.411 120.922 120.570 -0.098 0.000 2.226 46 I HA -0.316 3.843 4.170 -0.018 0.000 0.245 46 I C 2.317 178.329 176.117 -0.174 0.000 1.100 46 I CA 1.553 62.780 61.300 -0.122 0.000 1.374 46 I CB -0.639 37.291 38.000 -0.117 0.000 1.057 46 I HN 0.326 nan 8.210 nan 0.000 0.413 47 N N 1.336 119.827 118.700 -0.349 0.000 2.036 47 N HA -0.246 4.483 4.740 -0.018 0.000 0.195 47 N C 1.516 177.025 175.510 -0.001 0.000 1.037 47 N CA 1.952 54.809 53.050 -0.322 0.000 0.855 47 N CB -0.155 37.973 38.487 -0.598 0.000 1.033 47 N HN 0.182 nan 8.380 nan 0.000 0.423 48 D N 0.242 120.655 120.400 0.022 0.000 2.149 48 D HA -0.139 4.490 4.640 -0.018 0.000 0.198 48 D C 1.652 178.018 176.300 0.111 0.000 0.990 48 D CA 0.894 54.944 54.000 0.083 0.000 0.839 48 D CB -0.238 40.541 40.800 -0.034 0.000 0.948 48 D HN 0.558 nan 8.370 nan 0.000 0.460 49 E N 0.158 120.379 120.200 0.036 0.000 2.106 49 E HA -0.088 4.251 4.350 -0.018 0.000 0.192 49 E C 2.351 178.971 176.600 0.033 0.000 0.984 49 E CA 0.330 56.742 56.400 0.021 0.000 0.806 49 E CB -0.092 29.600 29.700 -0.014 0.000 0.750 49 E HN 0.326 nan 8.360 nan 0.000 0.458 50 L N 0.180 121.409 121.223 0.009 0.000 2.265 50 L HA -0.175 4.154 4.340 -0.018 0.000 0.215 50 L C 2.047 178.878 176.870 -0.066 0.000 1.117 50 L CA 0.831 55.639 54.840 -0.053 0.000 0.782 50 L CB -0.511 41.476 42.059 -0.120 0.000 0.914 50 L HN 0.140 nan 8.230 nan 0.000 0.441 51 Y N 0.020 120.279 120.300 -0.067 0.000 2.365 51 Y HA -0.227 4.311 4.550 -0.020 0.000 0.287 51 Y C 2.225 178.094 175.900 -0.052 0.000 1.162 51 Y CA 0.998 59.064 58.100 -0.057 0.000 1.260 51 Y CB -0.439 37.987 38.460 -0.056 0.000 0.976 51 Y HN 0.166 nan 8.280 nan 0.000 0.548 52 L N -0.717 120.557 121.223 0.085 0.000 2.478 52 L HA -0.051 4.279 4.340 -0.018 0.000 0.223 52 L C 0.237 177.102 176.870 -0.009 0.000 1.140 52 L CA 0.114 54.971 54.840 0.029 0.000 0.842 52 L CB -0.332 41.734 42.059 0.012 0.000 0.953 52 L HN 0.034 nan 8.230 nan 0.000 0.452 53 D N 0.539 120.921 120.400 -0.031 0.000 2.362 53 D HA 0.236 4.865 4.640 -0.018 0.000 0.242 53 D C 0.525 176.795 176.300 -0.051 0.000 1.132 53 D CA 0.224 54.194 54.000 -0.050 0.000 0.907 53 D CB 1.209 41.967 40.800 -0.070 0.000 1.195 53 D HN 0.039 nan 8.370 nan 0.000 0.429 54 G N 0.183 108.953 108.800 -0.050 0.000 2.599 54 G HA2 0.122 4.071 3.960 -0.018 0.000 0.264 54 G HA3 0.122 4.071 3.960 -0.018 0.000 0.264 54 G C 0.796 175.659 174.900 -0.063 0.000 1.200 54 G CA -0.482 44.587 45.100 -0.053 0.000 0.896 54 G HN 0.542 nan 8.290 nan 0.000 0.536 55 N N -0.983 117.677 118.700 -0.066 0.000 2.280 55 N HA 0.246 4.975 4.740 -0.018 0.000 0.192 55 N C 1.378 176.853 175.510 -0.057 0.000 1.109 55 N CA 0.909 53.918 53.050 -0.068 0.000 0.855 55 N CB 0.433 38.877 38.487 -0.071 0.000 0.974 55 N HN 1.188 nan 8.380 nan 0.000 0.482 56 A N -0.235 122.553 122.820 -0.054 0.000 3.420 56 A HA -0.322 3.988 4.320 -0.018 0.000 0.269 56 A C 1.676 179.232 177.584 -0.048 0.000 1.122 56 A CA 1.440 53.452 52.037 -0.042 0.000 1.023 56 A CB -1.803 17.180 19.000 -0.029 0.000 1.099 56 A HN 0.286 nan 8.150 nan 0.000 0.860 57 R N -0.348 120.113 120.500 -0.065 0.000 2.152 57 R HA -0.077 4.253 4.340 -0.018 0.000 0.232 57 R C 1.704 177.953 176.300 -0.085 0.000 1.117 57 R CA 1.759 57.812 56.100 -0.079 0.000 0.981 57 R CB -0.396 29.841 30.300 -0.105 0.000 0.870 57 R HN 0.891 nan 8.270 nan 0.000 0.451 58 Q N 0.140 119.861 119.800 -0.132 0.000 2.247 58 Q HA 0.089 4.419 4.340 -0.018 0.000 0.204 58 Q C -0.085 175.946 176.000 0.051 0.000 0.872 58 Q CA -0.300 55.406 55.803 -0.161 0.000 0.951 58 Q CB 0.346 28.742 28.738 -0.570 0.000 1.099 58 Q HN 0.105 nan 8.270 nan 0.000 0.501 59 N N 1.348 120.047 118.700 -0.001 0.000 2.406 59 N HA 0.079 4.808 4.740 -0.018 0.000 0.251 59 N C -0.045 175.442 175.510 -0.039 0.000 1.069 59 N CA 0.136 53.194 53.050 0.013 0.000 0.947 59 N CB 0.680 39.168 38.487 0.002 0.000 1.111 59 N HN 0.254 nan 8.380 nan 0.000 0.497 60 L N 2.484 123.685 121.223 -0.036 0.000 2.741 60 L HA 0.248 4.577 4.340 -0.018 0.000 0.237 60 L C 1.534 178.329 176.870 -0.124 0.000 1.178 60 L CA -0.079 54.664 54.840 -0.161 0.000 0.973 60 L CB 0.141 42.067 42.059 -0.221 0.000 1.255 60 L HN 0.486 nan 8.230 nan 0.000 0.498 61 A N -1.063 121.721 122.820 -0.061 0.000 2.252 61 A HA 0.113 4.422 4.320 -0.018 0.000 0.213 61 A C 1.065 178.594 177.584 -0.091 0.000 1.188 61 A CA 0.329 52.337 52.037 -0.048 0.000 0.863 61 A CB 0.200 19.227 19.000 0.044 0.000 0.893 61 A HN 0.230 nan 8.150 nan 0.000 0.495 62 T N -2.115 112.390 114.554 -0.082 0.000 2.895 62 T HA 0.531 4.870 4.350 -0.018 0.000 0.283 62 T C 0.120 174.751 174.700 -0.115 0.000 1.014 62 T CA -0.460 61.637 62.100 -0.005 0.000 1.037 62 T CB 0.375 69.282 68.868 0.064 0.000 1.006 62 T HN 0.142 nan 8.240 nan 0.000 0.468 63 F N 1.228 121.147 119.950 -0.051 0.000 2.619 63 F HA 0.279 4.795 4.527 -0.019 0.000 0.293 63 F C 1.635 177.349 175.800 -0.144 0.000 1.119 63 F CA -0.384 57.572 58.000 -0.073 0.000 1.445 63 F CB 0.004 39.010 39.000 0.010 0.000 1.119 63 F HN 0.423 nan 8.300 nan 0.000 0.573 64 C N 1.577 120.930 119.300 0.087 0.000 2.539 64 C HA 0.255 4.704 4.460 -0.018 0.000 0.392 64 C C 0.609 175.577 174.990 -0.037 0.000 1.269 64 C CA -1.295 57.722 59.018 -0.001 0.000 2.250 64 C CB 0.190 27.877 27.740 -0.089 0.000 2.584 64 C HN 0.194 nan 8.230 nan 0.000 0.589 65 Q N 1.566 121.353 119.800 -0.022 0.000 2.286 65 Q HA 0.077 4.406 4.340 -0.018 0.000 0.290 65 Q C 1.129 177.136 176.000 0.011 0.000 1.049 65 Q CA 0.820 56.625 55.803 0.003 0.000 0.923 65 Q CB 0.569 29.332 28.738 0.043 0.000 1.183 65 Q HN 1.007 nan 8.270 nan 0.000 0.383 66 T N -2.154 112.428 114.554 0.047 0.000 3.058 66 T HA 0.123 4.462 4.350 -0.018 0.000 0.278 66 T C -0.025 174.738 174.700 0.104 0.000 0.974 66 T CA -0.554 61.572 62.100 0.044 0.000 0.893 66 T CB 0.094 68.972 68.868 0.017 0.000 1.138 66 T HN 0.454 nan 8.240 nan 0.000 0.529 67 W N 2.857 124.140 121.300 -0.029 0.000 2.313 67 W HA 0.546 5.201 4.660 -0.009 0.000 0.328 67 W C -1.085 175.449 176.519 0.025 0.000 1.197 67 W CA -0.818 56.520 57.345 -0.011 0.000 1.235 67 W CB 0.797 30.251 29.460 -0.010 0.000 1.158 67 W HN 0.011 nan 8.180 nan 0.000 0.578 68 D N 3.683 123.639 120.400 -0.741 0.000 2.193 68 D HA 0.093 4.723 4.640 -0.018 0.000 0.244 68 D C -1.277 174.474 176.300 -0.915 0.000 1.064 68 D CA -0.102 53.569 54.000 -0.547 0.000 0.845 68 D CB 1.790 42.386 40.800 -0.339 0.000 1.148 68 D HN 0.260 nan 8.370 nan 0.000 0.464 69 D N 1.454 121.622 120.400 -0.388 0.000 2.696 69 D HA 0.034 4.664 4.640 -0.018 0.000 0.251 69 D C 0.659 176.915 176.300 -0.072 0.000 1.188 69 D CA -0.445 53.382 54.000 -0.288 0.000 0.876 69 D CB 1.609 42.396 40.800 -0.022 0.000 1.334 69 D HN 0.268 nan 8.370 nan 0.000 0.540 70 E N 2.453 122.581 120.200 -0.120 0.000 2.171 70 E HA -0.223 4.116 4.350 -0.018 0.000 0.197 70 E C 0.843 177.405 176.600 -0.063 0.000 0.997 70 E CA 0.982 57.326 56.400 -0.094 0.000 0.810 70 E CB 0.320 29.958 29.700 -0.103 0.000 0.738 70 E HN 0.427 nan 8.360 nan 0.000 0.467 71 N N -0.037 118.597 118.700 -0.109 0.000 2.106 71 N HA -0.127 4.602 4.740 -0.018 0.000 0.188 71 N C 1.967 177.249 175.510 -0.379 0.000 1.029 71 N CA 0.924 53.809 53.050 -0.275 0.000 0.848 71 N CB -0.448 37.792 38.487 -0.412 0.000 1.007 71 N HN 0.032 nan 8.380 nan 0.000 0.423 72 V N 2.122 121.839 119.914 -0.328 0.000 2.287 72 V HA -0.256 3.853 4.120 -0.018 0.000 0.248 72 V C 2.163 178.155 176.094 -0.171 0.000 1.053 72 V CA 1.567 63.722 62.300 -0.241 0.000 1.027 72 V CB -0.758 31.003 31.823 -0.102 0.000 0.646 72 V HN 0.437 nan 8.190 nan 0.000 0.447 73 H N 0.383 119.358 119.070 -0.159 0.000 2.353 73 H HA -0.198 4.347 4.556 -0.018 0.000 0.298 73 H C 2.441 177.702 175.328 -0.112 0.000 1.103 73 H CA 2.006 57.979 56.048 -0.124 0.000 1.293 73 H CB -0.003 29.687 29.762 -0.120 0.000 1.372 73 H HN 0.464 nan 8.280 nan 0.000 0.501 74 K N 0.401 120.794 120.400 -0.012 0.000 2.097 74 K HA -0.069 4.240 4.320 -0.018 0.000 0.205 74 K C 2.458 179.017 176.600 -0.069 0.000 1.050 74 K CA 0.672 56.932 56.287 -0.044 0.000 0.938 74 K CB 0.025 32.489 32.500 -0.060 0.000 0.718 74 K HN 0.171 nan 8.250 nan 0.000 0.442 75 L N 0.386 121.540 121.223 -0.114 0.000 2.027 75 L HA -0.170 4.159 4.340 -0.018 0.000 0.206 75 L C 2.555 179.378 176.870 -0.078 0.000 1.074 75 L CA 0.799 55.580 54.840 -0.098 0.000 0.745 75 L CB -0.383 41.596 42.059 -0.133 0.000 0.898 75 L HN 0.211 nan 8.230 nan 0.000 0.433 76 M N -0.351 119.188 119.600 -0.102 0.000 2.080 76 M HA -0.271 4.198 4.480 -0.018 0.000 0.260 76 M C 1.957 178.214 176.300 -0.072 0.000 1.068 76 M CA 1.853 57.094 55.300 -0.098 0.000 1.109 76 M CB -1.233 31.279 32.600 -0.147 0.000 1.342 76 M HN 0.234 nan 8.290 nan 0.000 0.405 77 D N 0.225 120.590 120.400 -0.058 0.000 2.144 77 D HA -0.111 4.518 4.640 -0.018 0.000 0.199 77 D C 2.088 178.369 176.300 -0.031 0.000 0.984 77 D CA 0.923 54.901 54.000 -0.036 0.000 0.834 77 D CB 0.002 40.791 40.800 -0.018 0.000 0.955 77 D HN 0.306 nan 8.370 nan 0.000 0.465 78 L N -0.302 120.903 121.223 -0.030 0.000 2.275 78 L HA -0.057 4.272 4.340 -0.018 0.000 0.215 78 L C 1.771 178.626 176.870 -0.024 0.000 1.119 78 L CA 0.829 55.657 54.840 -0.019 0.000 0.790 78 L CB -0.022 42.031 42.059 -0.011 0.000 0.919 78 L HN 0.003 nan 8.230 nan 0.000 0.443 79 S N -0.886 114.788 115.700 -0.043 0.000 2.540 79 S HA 0.117 4.576 4.470 -0.018 0.000 0.218 79 S C 1.713 176.263 174.600 -0.083 0.000 0.977 79 S CA -0.275 57.884 58.200 -0.068 0.000 0.918 79 S CB 0.179 63.342 63.200 -0.063 0.000 0.806 79 S HN 0.303 nan 8.310 nan 0.000 0.496 80 I N 2.306 122.841 120.570 -0.058 0.000 2.236 80 I HA -0.302 3.857 4.170 -0.018 0.000 0.249 80 I C 0.934 177.015 176.117 -0.060 0.000 1.102 80 I CA 1.436 62.705 61.300 -0.051 0.000 1.365 80 I CB 0.075 38.056 38.000 -0.031 0.000 1.051 80 I HN 0.214 nan 8.210 nan 0.000 0.420 81 N N 0.620 119.277 118.700 -0.071 0.000 2.205 81 N HA 0.097 4.826 4.740 -0.018 0.000 0.201 81 N C -0.178 175.188 175.510 -0.240 0.000 1.128 81 N CA 0.177 53.182 53.050 -0.076 0.000 0.867 81 N CB 0.203 38.694 38.487 0.006 0.000 0.996 81 N HN 0.280 nan 8.380 nan 0.000 0.503 82 K N 1.783 121.955 120.400 -0.380 0.000 2.363 82 K HA 0.070 4.379 4.320 -0.018 0.000 0.289 82 K C -0.139 176.079 176.600 -0.636 0.000 1.063 82 K CA -0.132 55.641 56.287 -0.856 0.000 0.967 82 K CB 0.224 32.431 32.500 -0.487 0.000 0.987 82 K HN -0.059 nan 8.250 nan 0.000 0.473 83 N N 3.162 121.389 118.700 -0.788 0.000 2.437 83 N HA -0.020 4.709 4.740 -0.018 0.000 0.243 83 N C 0.426 175.921 175.510 -0.024 0.000 1.041 83 N CA -0.446 52.502 53.050 -0.171 0.000 0.940 83 N CB 0.373 38.887 38.487 0.045 0.000 1.133 83 N HN 0.627 nan 8.380 nan 0.000 0.506 84 W N 4.939 126.152 121.300 -0.144 0.000 2.308 84 W HA -0.221 4.427 4.660 -0.020 0.000 0.301 84 W C 1.365 177.837 176.519 -0.079 0.000 1.220 84 W CA 0.981 58.266 57.345 -0.100 0.000 1.240 84 W CB -0.071 29.328 29.460 -0.101 0.000 1.142 84 W HN 0.616 nan 8.180 nan 0.000 0.521 85 I N 0.528 121.050 120.570 -0.080 0.000 3.251 85 I HA -0.044 4.115 4.170 -0.018 0.000 0.277 85 I C 0.493 176.500 176.117 -0.183 0.000 1.268 85 I CA 1.044 62.135 61.300 -0.349 0.000 1.449 85 I CB -0.587 37.093 38.000 -0.532 0.000 1.083 85 I HN -0.195 nan 8.210 nan 0.000 0.464 86 D N 0.217 120.607 120.400 -0.016 0.000 2.564 86 D HA 0.063 4.693 4.640 -0.018 0.000 0.226 86 D C 1.293 177.621 176.300 0.047 0.000 1.149 86 D CA -0.019 54.063 54.000 0.136 0.000 0.994 86 D CB 0.571 41.520 40.800 0.249 0.000 1.029 86 D HN -0.115 nan 8.370 nan 0.000 0.517 87 K N 0.932 121.217 120.400 -0.191 0.000 2.103 87 K HA -0.137 4.172 4.320 -0.018 0.000 0.207 87 K C 1.656 178.111 176.600 -0.241 0.000 1.048 87 K CA 0.907 56.948 56.287 -0.410 0.000 0.930 87 K CB 0.046 31.956 32.500 -0.983 0.000 0.716 87 K HN 0.434 nan 8.250 nan 0.000 0.444 88 E N -0.039 120.097 120.200 -0.107 0.000 2.031 88 E HA -0.224 4.115 4.350 -0.018 0.000 0.193 88 E C 1.802 178.337 176.600 -0.108 0.000 0.994 88 E CA 1.401 57.782 56.400 -0.032 0.000 0.800 88 E CB 0.051 29.820 29.700 0.115 0.000 0.752 88 E HN 0.239 nan 8.360 nan 0.000 0.447 89 E N -0.752 119.337 120.200 -0.184 0.000 2.170 89 E HA -0.080 4.259 4.350 -0.018 0.000 0.191 89 E C -0.251 175.979 176.600 -0.617 0.000 0.981 89 E CA 0.758 56.883 56.400 -0.457 0.000 0.830 89 E CB 0.172 29.455 29.700 -0.696 0.000 0.775 89 E HN 0.266 nan 8.360 nan 0.000 0.470 90 Y N 0.337 120.612 120.300 -0.042 0.000 2.836 90 Y HA 0.320 4.859 4.550 -0.019 0.000 0.359 90 Y C -1.853 174.001 175.900 -0.077 0.000 1.060 90 Y CA -2.285 55.788 58.100 -0.045 0.000 1.161 90 Y CB 1.110 39.551 38.460 -0.032 0.000 1.225 90 Y HN 0.110 nan 8.280 nan 0.000 0.621 91 P HA -0.154 nan 4.420 nan 0.000 0.225 91 P C 1.291 178.577 177.300 -0.024 0.000 1.156 91 P CA 1.107 64.179 63.100 -0.047 0.000 0.787 91 P CB 0.691 32.354 31.700 -0.061 0.000 0.802 92 Q N 0.152 119.960 119.800 0.013 0.000 2.212 92 Q HA 0.039 4.368 4.340 -0.018 0.000 0.199 92 Q C 2.311 178.316 176.000 0.008 0.000 0.950 92 Q CA 1.261 57.069 55.803 0.009 0.000 0.863 92 Q CB -0.861 27.892 28.738 0.026 0.000 0.944 92 Q HN 0.048 nan 8.270 nan 0.000 0.465 93 S N 0.153 115.879 115.700 0.043 0.000 2.382 93 S HA -0.151 4.309 4.470 -0.018 0.000 0.228 93 S C 1.858 176.459 174.600 0.001 0.000 1.027 93 S CA 0.935 59.156 58.200 0.035 0.000 0.991 93 S CB -0.452 62.779 63.200 0.050 0.000 0.823 93 S HN 0.572 nan 8.310 nan 0.000 0.469 94 A N 1.774 124.570 122.820 -0.040 0.000 1.858 94 A HA 0.053 4.363 4.320 -0.018 0.000 0.216 94 A C 2.396 179.937 177.584 -0.071 0.000 1.190 94 A CA 1.809 53.781 52.037 -0.107 0.000 0.617 94 A CB -1.255 17.641 19.000 -0.172 0.000 0.827 94 A HN 0.521 nan 8.150 nan 0.000 0.443 95 A N -0.196 122.585 122.820 -0.065 0.000 1.883 95 A HA -0.138 4.172 4.320 -0.018 0.000 0.217 95 A C 2.130 179.656 177.584 -0.098 0.000 1.186 95 A CA 1.703 53.700 52.037 -0.067 0.000 0.624 95 A CB -0.690 18.276 19.000 -0.057 0.000 0.822 95 A HN 0.492 nan 8.150 nan 0.000 0.444 96 I N -0.114 120.376 120.570 -0.132 0.000 2.264 96 I HA -0.274 3.885 4.170 -0.018 0.000 0.248 96 I C 2.253 178.301 176.117 -0.116 0.000 1.111 96 I CA 1.865 63.002 61.300 -0.272 0.000 1.382 96 I CB -0.351 37.483 38.000 -0.276 0.000 1.060 96 I HN 0.493 nan 8.210 nan 0.000 0.418 97 D N 0.999 121.424 120.400 0.042 0.000 2.104 97 D HA -0.209 4.420 4.640 -0.018 0.000 0.194 97 D C 2.167 178.591 176.300 0.205 0.000 0.994 97 D CA 1.638 55.771 54.000 0.222 0.000 0.830 97 D CB -0.147 40.833 40.800 0.299 0.000 0.959 97 D HN 0.273 nan 8.370 nan 0.000 0.452 98 L N -0.306 120.975 121.223 0.097 0.000 2.083 98 L HA -0.085 4.245 4.340 -0.018 0.000 0.209 98 L C 2.811 179.710 176.870 0.049 0.000 1.083 98 L CA 0.980 55.870 54.840 0.083 0.000 0.752 98 L CB -0.452 41.627 42.059 0.032 0.000 0.899 98 L HN 0.038 nan 8.230 nan 0.000 0.433 99 R N -0.684 119.812 120.500 -0.006 0.000 2.091 99 R HA -0.161 4.168 4.340 -0.018 0.000 0.238 99 R C 2.357 178.685 176.300 0.047 0.000 1.136 99 R CA 1.728 57.823 56.100 -0.009 0.000 0.959 99 R CB -0.675 29.560 30.300 -0.109 0.000 0.856 99 R HN 0.423 nan 8.270 nan 0.000 0.437 100 C N -0.189 119.154 119.300 0.071 0.000 2.446 100 C HA 0.010 4.459 4.460 -0.018 0.000 0.279 100 C C 2.629 177.512 174.990 -0.179 0.000 1.366 100 C CA 0.165 59.215 59.018 0.053 0.000 1.763 100 C CB -0.458 27.296 27.740 0.023 0.000 1.929 100 C HN 0.277 nan 8.230 nan 0.000 0.509 101 V N 1.808 121.706 119.914 -0.028 0.000 2.453 101 V HA -0.141 3.968 4.120 -0.018 0.000 0.247 101 V C 2.174 178.230 176.094 -0.063 0.000 1.048 101 V CA 1.827 64.130 62.300 0.006 0.000 1.049 101 V CB -0.598 31.347 31.823 0.203 0.000 0.672 101 V HN 0.506 nan 8.190 nan 0.000 0.457 102 N N 0.055 118.732 118.700 -0.039 0.000 2.120 102 N HA -0.104 4.625 4.740 -0.018 0.000 0.188 102 N C 1.814 177.241 175.510 -0.139 0.000 1.024 102 N CA 1.580 54.593 53.050 -0.062 0.000 0.852 102 N CB -0.336 38.134 38.487 -0.028 0.000 1.003 102 N HN 0.408 nan 8.380 nan 0.000 0.424 103 M N -0.070 119.435 119.600 -0.159 0.000 2.086 103 M HA -0.100 4.369 4.480 -0.018 0.000 0.261 103 M C 2.034 178.060 176.300 -0.457 0.000 1.067 103 M CA 1.054 56.199 55.300 -0.259 0.000 1.116 103 M CB -0.226 32.250 32.600 -0.206 0.000 1.348 103 M HN -0.089 nan 8.290 nan 0.000 0.407 104 V N 0.469 120.057 119.914 -0.543 0.000 2.343 104 V HA -0.261 3.849 4.120 -0.018 0.000 0.247 104 V C 2.651 178.267 176.094 -0.798 0.000 1.051 104 V CA 2.015 63.806 62.300 -0.848 0.000 1.036 104 V CB -1.270 29.982 31.823 -0.952 0.000 0.654 104 V HN 0.521 nan 8.190 nan 0.000 0.451 105 A N 0.204 122.784 122.820 -0.401 0.000 1.883 105 A HA -0.327 3.983 4.320 -0.018 0.000 0.217 105 A C 2.066 179.548 177.584 -0.170 0.000 1.186 105 A CA 2.338 54.280 52.037 -0.160 0.000 0.624 105 A CB -0.789 18.161 19.000 -0.082 0.000 0.822 105 A HN 0.602 nan 8.150 nan 0.000 0.444 106 D N -0.674 119.586 120.400 -0.232 0.000 2.117 106 D HA -0.154 4.475 4.640 -0.018 0.000 0.197 106 D C 1.742 177.842 176.300 -0.334 0.000 0.987 106 D CA 1.307 55.173 54.000 -0.223 0.000 0.829 106 D CB -0.245 40.438 40.800 -0.194 0.000 0.961 106 D HN 0.244 nan 8.370 nan 0.000 0.460 107 L N -0.434 120.524 121.223 -0.442 0.000 2.127 107 L HA -0.101 4.228 4.340 -0.018 0.000 0.211 107 L C 1.208 177.847 176.870 -0.385 0.000 1.089 107 L CA 1.300 55.842 54.840 -0.497 0.000 0.757 107 L CB -0.388 41.279 42.059 -0.654 0.000 0.899 107 L HN 0.246 nan 8.230 nan 0.000 0.434 108 W N -0.573 120.511 121.300 -0.361 0.000 3.316 108 W HA 0.214 4.864 4.660 -0.017 0.000 0.327 108 W C 0.622 177.053 176.519 -0.147 0.000 1.232 108 W CA -0.138 56.997 57.345 -0.349 0.000 1.805 108 W CB -0.899 28.405 29.460 -0.260 0.000 1.090 108 W HN 0.354 nan 8.180 nan 0.000 0.654 109 H N -1.661 117.458 119.070 0.082 0.000 2.936 109 H HA -0.143 4.402 4.556 -0.017 0.000 0.276 109 H C 0.958 176.338 175.328 0.087 0.000 1.216 109 H CA 0.830 56.894 56.048 0.028 0.000 1.132 109 H CB -1.788 27.938 29.762 -0.060 0.000 1.303 109 H HN 0.086 nan 8.280 nan 0.000 0.370 110 A N 1.361 124.282 122.820 0.170 0.000 2.561 110 A HA 0.303 4.613 4.320 -0.018 0.000 0.234 110 A C -1.465 176.052 177.584 -0.111 0.000 1.055 110 A CA -0.554 51.377 52.037 -0.176 0.000 0.756 110 A CB 0.155 18.986 19.000 -0.283 0.000 0.986 110 A HN 0.066 nan 8.150 nan 0.000 0.505 111 P HA 0.228 nan 4.420 nan 0.000 0.268 111 P C -0.051 177.209 177.300 -0.067 0.000 1.208 111 P CA 0.456 63.510 63.100 -0.076 0.000 0.777 111 P CB 0.393 32.045 31.700 -0.080 0.000 0.875 112 A N 4.155 126.951 122.820 -0.039 0.000 2.548 112 A HA 0.263 4.573 4.320 -0.018 0.000 0.247 112 A C -1.753 175.812 177.584 -0.032 0.000 1.067 112 A CA -0.614 51.404 52.037 -0.032 0.000 0.757 112 A CB -1.390 17.598 19.000 -0.020 0.000 0.996 112 A HN 0.397 nan 8.150 nan 0.000 0.504 113 P HA 0.246 nan 4.420 nan 0.000 0.276 113 P C 0.367 177.660 177.300 -0.012 0.000 1.230 113 P CA -0.387 62.702 63.100 -0.019 0.000 0.776 113 P CB 0.893 32.585 31.700 -0.012 0.000 0.888 114 K N 1.977 122.372 120.400 -0.009 0.000 2.002 114 K HA -0.147 4.163 4.320 -0.018 0.000 0.209 114 K C 1.456 178.054 176.600 -0.003 0.000 1.048 114 K CA 1.757 58.041 56.287 -0.006 0.000 0.930 114 K CB -0.247 32.251 32.500 -0.005 0.000 0.714 114 K HN 0.560 nan 8.250 nan 0.000 0.438 115 N N -0.130 118.570 118.700 -0.001 0.000 2.383 115 N HA -0.007 4.723 4.740 -0.018 0.000 0.192 115 N C 0.805 176.316 175.510 0.002 0.000 1.141 115 N CA 1.017 54.068 53.050 0.001 0.000 0.851 115 N CB 0.578 39.067 38.487 0.004 0.000 0.976 115 N HN 0.317 nan 8.380 nan 0.000 0.465 116 G N -0.366 108.434 108.800 0.000 0.000 2.136 116 G HA2 -0.283 3.666 3.960 -0.018 0.000 0.242 116 G HA3 -0.283 3.666 3.960 -0.018 0.000 0.242 116 G C -0.325 174.577 174.900 0.004 0.000 0.989 116 G CA 0.367 45.467 45.100 -0.000 0.000 0.682 116 G HN 0.659 nan 8.290 nan 0.000 0.522 117 Q N 0.050 119.855 119.800 0.009 0.000 2.275 117 Q HA 0.745 5.074 4.340 -0.018 0.000 0.266 117 Q C 0.065 176.084 176.000 0.033 0.000 1.002 117 Q CA 0.328 56.144 55.803 0.022 0.000 0.761 117 Q CB 1.274 30.029 28.738 0.027 0.000 1.255 117 Q HN 1.201 nan 8.270 nan 0.000 0.446 118 A N 2.865 125.706 122.820 0.035 0.000 2.386 118 A HA 0.511 4.820 4.320 -0.018 0.000 0.248 118 A C -0.463 177.190 177.584 0.114 0.000 1.082 118 A CA -0.392 51.673 52.037 0.046 0.000 0.789 118 A CB 0.582 19.594 19.000 0.020 0.000 1.025 118 A HN 0.582 nan 8.150 nan 0.000 0.490 119 V N 2.152 122.155 119.914 0.148 0.000 2.389 119 V HA 0.615 4.724 4.120 -0.018 0.000 0.264 119 V C 0.840 177.199 176.094 0.442 0.000 1.049 119 V CA 0.940 63.389 62.300 0.248 0.000 0.932 119 V CB -0.062 31.893 31.823 0.221 0.000 1.011 119 V HN 1.398 nan 8.190 nan 0.000 0.475 120 G N 2.994 112.078 108.800 0.474 0.000 2.356 120 G HA2 0.559 4.509 3.960 -0.018 0.000 0.294 120 G HA3 0.559 4.509 3.960 -0.018 0.000 0.294 120 G C -1.177 174.042 174.900 0.533 0.000 1.423 120 G CA -0.252 45.198 45.100 0.583 0.000 0.806 120 G HN 0.602 nan 8.290 nan 0.000 0.527 121 T N -0.247 114.624 114.554 0.529 0.000 2.923 121 T HA 0.481 4.821 4.350 -0.018 0.000 0.311 121 T C -0.622 174.277 174.700 0.331 0.000 1.183 121 T CA -0.705 61.665 62.100 0.450 0.000 1.020 121 T CB 1.524 70.632 68.868 0.400 0.000 1.165 121 T HN 0.700 nan 8.240 nan 0.000 0.482 122 N N 1.718 120.516 118.700 0.163 0.000 2.508 122 N HA 0.359 5.088 4.740 -0.018 0.000 0.264 122 N C -0.224 174.972 175.510 -0.523 0.000 1.216 122 N CA 0.248 52.998 53.050 -0.501 0.000 0.943 122 N CB 0.911 39.043 38.487 -0.592 0.000 1.113 122 N HN 0.816 nan 8.380 nan 0.000 0.447 123 T N -0.118 114.052 114.554 -0.640 0.000 2.838 123 T HA 0.351 4.690 4.350 -0.018 0.000 0.292 123 T C 1.360 175.766 174.700 -0.489 0.000 1.113 123 T CA -0.827 60.979 62.100 -0.491 0.000 1.008 123 T CB 0.822 69.508 68.868 -0.302 0.000 1.259 123 T HN 0.257 nan 8.240 nan 0.000 0.520 124 I N 0.794 121.159 120.570 -0.342 0.000 2.546 124 I HA 0.250 4.410 4.170 -0.018 0.000 0.255 124 I C 1.414 177.430 176.117 -0.169 0.000 1.163 124 I CA 1.510 62.664 61.300 -0.244 0.000 1.457 124 I CB -0.991 36.915 38.000 -0.157 0.000 1.092 124 I HN 1.021 nan 8.210 nan 0.000 0.434 125 G N -1.558 107.129 108.800 -0.189 0.000 2.430 125 G HA2 0.193 4.142 3.960 -0.018 0.000 0.300 125 G HA3 0.193 4.142 3.960 -0.018 0.000 0.300 125 G C 0.204 175.022 174.900 -0.137 0.000 1.330 125 G CA 0.055 45.060 45.100 -0.158 0.000 0.813 125 G HN -0.144 nan 8.290 nan 0.000 0.487 126 S N -0.454 115.198 115.700 -0.079 0.000 2.402 126 S HA -0.084 4.375 4.470 -0.018 0.000 0.229 126 S C 2.572 177.106 174.600 -0.111 0.000 1.021 126 S CA 1.802 59.972 58.200 -0.050 0.000 0.974 126 S CB -0.234 62.968 63.200 0.002 0.000 0.800 126 S HN 0.629 nan 8.310 nan 0.000 0.484 127 S N 1.141 116.780 115.700 -0.102 0.000 2.359 127 S HA -0.225 4.235 4.470 -0.018 0.000 0.222 127 S C 1.980 176.489 174.600 -0.151 0.000 1.038 127 S CA 1.791 59.909 58.200 -0.137 0.000 1.051 127 S CB -0.383 62.780 63.200 -0.063 0.000 0.944 127 S HN 0.682 nan 8.310 nan 0.000 0.433 128 E N 0.244 120.378 120.200 -0.111 0.000 2.072 128 E HA -0.108 4.231 4.350 -0.018 0.000 0.191 128 E C 2.151 178.653 176.600 -0.164 0.000 0.985 128 E CA 0.969 57.302 56.400 -0.113 0.000 0.801 128 E CB -0.388 29.245 29.700 -0.112 0.000 0.750 128 E HN 0.533 nan 8.360 nan 0.000 0.452 129 A N 0.761 123.490 122.820 -0.151 0.000 1.892 129 A HA -0.244 4.065 4.320 -0.018 0.000 0.218 129 A C 2.517 179.997 177.584 -0.173 0.000 1.188 129 A CA 1.675 53.642 52.037 -0.117 0.000 0.631 129 A CB -1.097 17.883 19.000 -0.033 0.000 0.822 129 A HN 0.552 nan 8.150 nan 0.000 0.447 130 C N -0.629 118.497 119.300 -0.289 0.000 2.432 130 C HA -0.139 4.310 4.460 -0.018 0.000 0.277 130 C C 2.958 177.491 174.990 -0.761 0.000 1.249 130 C CA 1.330 59.972 59.018 -0.627 0.000 1.725 130 C CB -1.086 25.978 27.740 -1.126 0.000 2.028 130 C HN 0.611 nan 8.230 nan 0.000 0.477 131 M N 0.694 119.977 119.600 -0.528 0.000 2.082 131 M HA -0.152 4.317 4.480 -0.018 0.000 0.258 131 M C 2.113 178.202 176.300 -0.351 0.000 1.069 131 M CA 1.828 56.880 55.300 -0.412 0.000 1.102 131 M CB -1.603 30.917 32.600 -0.133 0.000 1.336 131 M HN 0.383 nan 8.290 nan 0.000 0.404 132 L N -0.358 120.737 121.223 -0.214 0.000 2.083 132 L HA -0.129 4.201 4.340 -0.018 0.000 0.209 132 L C 2.771 179.816 176.870 0.291 0.000 1.083 132 L CA 1.355 56.173 54.840 -0.036 0.000 0.752 132 L CB -1.377 40.545 42.059 -0.227 0.000 0.899 132 L HN 0.419 nan 8.230 nan 0.000 0.433 133 G N -0.369 108.430 108.800 -0.001 0.000 2.408 133 G HA2 -0.164 3.785 3.960 -0.018 0.000 0.217 133 G HA3 -0.164 3.785 3.960 -0.018 0.000 0.217 133 G C 1.574 176.401 174.900 -0.121 0.000 1.150 133 G CA 0.707 45.773 45.100 -0.058 0.000 0.776 133 G HN 0.481 nan 8.290 nan 0.000 0.542 134 G N 0.442 108.980 108.800 -0.437 0.000 2.402 134 G HA2 -0.142 3.807 3.960 -0.018 0.000 0.216 134 G HA3 -0.142 3.807 3.960 -0.018 0.000 0.216 134 G C 1.841 176.629 174.900 -0.187 0.000 1.162 134 G CA 0.848 45.478 45.100 -0.784 0.000 0.777 134 G HN 0.383 nan 8.290 nan 0.000 0.539 135 M N 0.642 120.225 119.600 -0.029 0.000 2.086 135 M HA -0.012 4.457 4.480 -0.018 0.000 0.261 135 M C 3.018 179.549 176.300 0.385 0.000 1.067 135 M CA 1.484 56.918 55.300 0.223 0.000 1.116 135 M CB -0.137 32.538 32.600 0.126 0.000 1.348 135 M HN 0.327 nan 8.290 nan 0.000 0.407 136 A N -0.042 122.987 122.820 0.349 0.000 1.940 136 A HA -0.213 4.096 4.320 -0.018 0.000 0.219 136 A C 2.090 179.896 177.584 0.371 0.000 1.176 136 A CA 1.643 53.879 52.037 0.333 0.000 0.631 136 A CB -0.634 18.643 19.000 0.461 0.000 0.814 136 A HN 0.491 nan 8.150 nan 0.000 0.446 137 M N -0.963 118.834 119.600 0.328 0.000 2.065 137 M HA -0.194 4.275 4.480 -0.018 0.000 0.259 137 M C 2.380 178.891 176.300 0.351 0.000 1.069 137 M CA 2.157 57.629 55.300 0.287 0.000 1.110 137 M CB -0.364 32.339 32.600 0.173 0.000 1.328 137 M HN 0.479 nan 8.290 nan 0.000 0.405 138 K N -0.207 120.430 120.400 0.394 0.000 2.044 138 K HA -0.233 4.076 4.320 -0.018 0.000 0.210 138 K C 2.003 178.861 176.600 0.430 0.000 1.049 138 K CA 1.671 58.216 56.287 0.430 0.000 0.927 138 K CB -0.226 32.560 32.500 0.477 0.000 0.713 138 K HN 0.473 nan 8.250 nan 0.000 0.443 139 W N 1.226 122.665 121.300 0.232 0.000 2.358 139 W HA -0.150 4.500 4.660 -0.017 0.000 0.303 139 W C 2.195 178.798 176.519 0.141 0.000 1.208 139 W CA 1.034 58.475 57.345 0.160 0.000 1.274 139 W CB -0.137 29.366 29.460 0.071 0.000 1.138 139 W HN 0.223 nan 8.180 nan 0.000 0.515 140 R N -1.004 119.708 120.500 0.353 0.000 2.073 140 R HA -0.221 4.108 4.340 -0.018 0.000 0.234 140 R C 1.984 178.409 176.300 0.209 0.000 1.134 140 R CA 2.023 58.267 56.100 0.240 0.000 0.952 140 R CB -1.271 29.169 30.300 0.234 0.000 0.850 140 R HN 0.191 nan 8.270 nan 0.000 0.433 141 W N 2.016 123.371 121.300 0.092 0.000 2.333 141 W HA -0.193 4.457 4.660 -0.018 0.000 0.316 141 W C 2.231 178.756 176.519 0.010 0.000 1.215 141 W CA 1.253 58.631 57.345 0.055 0.000 1.278 141 W CB -0.239 29.260 29.460 0.065 0.000 1.154 141 W HN -0.114 nan 8.180 nan 0.000 0.486 142 R N 0.548 121.040 120.500 -0.013 0.000 2.136 142 R HA -0.237 4.093 4.340 -0.018 0.000 0.242 142 R C 2.241 178.328 176.300 -0.355 0.000 1.131 142 R CA 2.416 58.305 56.100 -0.351 0.000 0.937 142 R CB -0.777 29.352 30.300 -0.285 0.000 0.863 142 R HN 0.288 nan 8.270 nan 0.000 0.435 143 K N -0.218 120.076 120.400 -0.176 0.000 2.057 143 K HA -0.130 4.179 4.320 -0.018 0.000 0.206 143 K C 2.237 178.752 176.600 -0.142 0.000 1.050 143 K CA 0.898 57.113 56.287 -0.120 0.000 0.935 143 K CB -0.190 32.299 32.500 -0.017 0.000 0.715 143 K HN 0.141 nan 8.250 nan 0.000 0.439 144 R N 0.319 120.733 120.500 -0.144 0.000 2.091 144 R HA -0.091 4.238 4.340 -0.018 0.000 0.238 144 R C 2.230 178.401 176.300 -0.215 0.000 1.136 144 R CA 1.399 57.417 56.100 -0.137 0.000 0.959 144 R CB 0.001 30.247 30.300 -0.090 0.000 0.856 144 R HN 0.156 nan 8.270 nan 0.000 0.437 145 M N -0.469 118.896 119.600 -0.391 0.000 2.349 145 M HA -0.073 4.397 4.480 -0.018 0.000 0.266 145 M C 1.684 177.821 176.300 -0.271 0.000 1.076 145 M CA 1.343 56.401 55.300 -0.404 0.000 1.126 145 M CB -0.461 31.707 32.600 -0.719 0.000 1.392 145 M HN 0.141 nan 8.290 nan 0.000 0.440 146 E N 0.621 120.672 120.200 -0.249 0.000 2.107 146 E HA -0.067 4.272 4.350 -0.018 0.000 0.191 146 E C 2.124 178.656 176.600 -0.114 0.000 0.982 146 E CA 1.072 57.374 56.400 -0.163 0.000 0.809 146 E CB 0.003 29.618 29.700 -0.142 0.000 0.756 146 E HN 0.460 nan 8.360 nan 0.000 0.459 147 A N 1.159 123.915 122.820 -0.106 0.000 1.892 147 A HA -0.188 4.121 4.320 -0.018 0.000 0.218 147 A C 2.172 179.717 177.584 -0.066 0.000 1.188 147 A CA 1.912 53.906 52.037 -0.073 0.000 0.631 147 A CB -0.548 18.416 19.000 -0.061 0.000 0.822 147 A HN 0.290 nan 8.150 nan 0.000 0.447 148 A N -1.684 121.087 122.820 -0.081 0.000 2.370 148 A HA 0.453 4.762 4.320 -0.018 0.000 0.238 148 A C 1.587 179.134 177.584 -0.062 0.000 1.289 148 A CA 0.972 52.971 52.037 -0.064 0.000 0.885 148 A CB -1.186 17.777 19.000 -0.062 0.000 0.961 148 A HN 1.960 nan 8.150 nan 0.000 0.499 149 G N 0.137 108.895 108.800 -0.070 0.000 2.225 149 G HA2 -0.280 3.670 3.960 -0.018 0.000 0.267 149 G HA3 -0.280 3.670 3.960 -0.018 0.000 0.267 149 G C 0.177 175.042 174.900 -0.059 0.000 1.024 149 G CA 0.796 45.861 45.100 -0.059 0.000 0.784 149 G HN 0.577 nan 8.290 nan 0.000 0.507 150 K N 0.231 120.580 120.400 -0.084 0.000 2.087 150 K HA 0.506 4.815 4.320 -0.018 0.000 0.255 150 K C -2.345 174.203 176.600 -0.088 0.000 0.988 150 K CA -1.689 54.553 56.287 -0.075 0.000 0.915 150 K CB 1.333 33.783 32.500 -0.082 0.000 1.043 150 K HN 0.061 nan 8.250 nan 0.000 0.457 151 P HA 0.137 nan 4.420 nan 0.000 0.282 151 P C -0.123 177.167 177.300 -0.017 0.000 1.249 151 P CA -0.349 62.737 63.100 -0.023 0.000 0.806 151 P CB 0.719 32.431 31.700 0.021 0.000 0.984 152 T N -3.902 110.643 114.554 -0.013 0.000 3.200 152 T HA 0.089 4.428 4.350 -0.018 0.000 0.284 152 T C 0.516 175.353 174.700 0.229 0.000 1.009 152 T CA -0.249 61.857 62.100 0.010 0.000 0.907 152 T CB -0.541 68.216 68.868 -0.184 0.000 1.120 152 T HN 0.424 nan 8.240 nan 0.000 0.534 153 D N 1.054 121.561 120.400 0.178 0.000 2.360 153 D HA 0.036 4.666 4.640 -0.018 0.000 0.210 153 D C 0.652 177.030 176.300 0.131 0.000 1.047 153 D CA -0.189 53.890 54.000 0.131 0.000 0.854 153 D CB 0.248 41.093 40.800 0.075 0.000 0.936 153 D HN 0.314 nan 8.370 nan 0.000 0.514 154 K N 1.681 122.184 120.400 0.173 0.000 3.271 154 K HA 0.248 4.558 4.320 -0.018 0.000 0.192 154 K C -2.641 173.964 176.600 0.007 0.000 1.108 154 K CA -1.283 55.059 56.287 0.092 0.000 0.902 154 K CB 1.851 34.400 32.500 0.081 0.000 0.889 154 K HN 0.139 nan 8.250 nan 0.000 0.520 155 P HA -0.000 nan 4.420 nan 0.000 0.271 155 P C -1.046 176.082 177.300 -0.287 0.000 1.218 155 P CA -0.097 62.703 63.100 -0.500 0.000 0.780 155 P CB 0.684 32.067 31.700 -0.528 0.000 0.901 156 N N 1.585 120.085 118.700 -0.334 0.000 2.405 156 N HA 0.591 5.320 4.740 -0.018 0.000 0.285 156 N C -1.441 173.968 175.510 -0.169 0.000 1.262 156 N CA -1.009 51.935 53.050 -0.176 0.000 0.773 156 N CB 1.277 39.693 38.487 -0.117 0.000 1.490 156 N HN 0.222 nan 8.380 nan 0.000 0.486 157 L N 1.310 122.482 121.223 -0.085 0.000 2.410 157 L HA 0.635 4.964 4.340 -0.018 0.000 0.270 157 L C -1.536 175.274 176.870 -0.101 0.000 0.983 157 L CA -0.834 53.962 54.840 -0.073 0.000 0.822 157 L CB 1.772 43.857 42.059 0.043 0.000 1.285 157 L HN 0.570 nan 8.230 nan 0.000 0.409 158 V N 4.524 124.357 119.914 -0.135 0.000 2.435 158 V HA 0.682 4.791 4.120 -0.018 0.000 0.290 158 V C 0.138 176.132 176.094 -0.166 0.000 1.030 158 V CA -0.327 61.893 62.300 -0.133 0.000 0.881 158 V CB 1.545 33.288 31.823 -0.134 0.000 0.983 158 V HN 1.012 nan 8.190 nan 0.000 0.445 159 C N 2.246 121.460 119.300 -0.144 0.000 3.306 159 C HA 0.938 5.387 4.460 -0.018 0.000 0.335 159 C C 0.540 175.480 174.990 -0.084 0.000 1.382 159 C CA -0.180 58.741 59.018 -0.162 0.000 1.254 159 C CB 1.105 28.682 27.740 -0.271 0.000 1.555 159 C HN 1.003 nan 8.230 nan 0.000 0.463 160 G N -0.144 108.626 108.800 -0.049 0.000 2.630 160 G HA2 0.718 4.667 3.960 -0.018 0.000 0.223 160 G HA3 0.718 4.667 3.960 -0.018 0.000 0.223 160 G C -2.512 172.426 174.900 0.064 0.000 1.434 160 G CA -0.814 44.303 45.100 0.028 0.000 1.057 160 G HN 0.828 nan 8.290 nan 0.000 0.570 161 P HA 0.179 nan 4.420 nan 0.000 0.263 161 P C 0.271 177.773 177.300 0.335 0.000 1.601 161 P CA -0.137 63.073 63.100 0.184 0.000 1.161 161 P CB 0.121 31.886 31.700 0.108 0.000 1.730 162 V N 0.608 120.698 119.914 0.292 0.000 3.083 162 V HA 0.316 4.425 4.120 -0.018 0.000 0.306 162 V C 0.709 177.080 176.094 0.461 0.000 1.077 162 V CA -0.873 61.610 62.300 0.305 0.000 1.073 162 V CB 0.604 32.521 31.823 0.158 0.000 1.081 162 V HN 0.297 nan 8.190 nan 0.000 0.474 163 Q N 0.680 120.727 119.800 0.412 0.000 2.454 163 Q HA 0.183 4.512 4.340 -0.018 0.000 0.247 163 Q C 0.966 177.186 176.000 0.366 0.000 1.028 163 Q CA 0.225 56.203 55.803 0.293 0.000 0.910 163 Q CB 1.035 29.860 28.738 0.145 0.000 1.276 163 Q HN 0.930 nan 8.270 nan 0.000 0.489 164 I N 1.919 122.607 120.570 0.197 0.000 2.567 164 I HA -0.302 3.858 4.170 -0.018 0.000 0.257 164 I C 2.265 178.452 176.117 0.116 0.000 1.184 164 I CA 1.158 62.542 61.300 0.141 0.000 1.451 164 I CB -0.012 37.859 38.000 -0.213 0.000 1.089 164 I HN 0.849 nan 8.210 nan 0.000 0.441 165 C N -0.766 118.533 119.300 -0.002 0.000 2.410 165 C HA -0.161 4.288 4.460 -0.018 0.000 0.281 165 C C 2.264 177.142 174.990 -0.187 0.000 1.318 165 C CA 0.048 58.974 59.018 -0.154 0.000 1.776 165 C CB -2.039 25.518 27.740 -0.306 0.000 1.942 165 C HN 0.699 nan 8.230 nan 0.000 0.508 166 W N -0.152 121.208 121.300 0.099 0.000 2.576 166 W HA 0.103 4.753 4.660 -0.017 0.000 0.270 166 W C 2.928 179.469 176.519 0.037 0.000 1.255 166 W CA 0.868 58.258 57.345 0.075 0.000 1.314 166 W CB -0.542 28.911 29.460 -0.012 0.000 1.101 166 W HN 0.439 nan 8.180 nan 0.000 0.595 167 H N 0.576 119.796 119.070 0.250 0.000 2.357 167 H HA -0.073 4.472 4.556 -0.018 0.000 0.301 167 H C 1.835 177.154 175.328 -0.015 0.000 1.082 167 H CA 1.449 57.568 56.048 0.119 0.000 1.342 167 H CB -0.078 29.729 29.762 0.074 0.000 1.389 167 H HN 0.232 nan 8.280 nan 0.000 0.511 168 K N 0.239 120.641 120.400 0.003 0.000 2.025 168 K HA -0.119 4.190 4.320 -0.018 0.000 0.207 168 K C 2.128 178.545 176.600 -0.305 0.000 1.049 168 K CA 0.937 56.983 56.287 -0.403 0.000 0.933 168 K CB -0.326 31.937 32.500 -0.394 0.000 0.714 168 K HN 0.072 nan 8.250 nan 0.000 0.438 169 F N 2.303 122.234 119.950 -0.032 0.000 2.063 169 F HA -0.325 4.191 4.527 -0.018 0.000 0.298 169 F C 2.225 178.223 175.800 0.329 0.000 1.109 169 F CA 1.681 59.828 58.000 0.246 0.000 1.212 169 F CB -0.634 38.411 39.000 0.075 0.000 0.973 169 F HN 0.016 nan 8.300 nan 0.000 0.480 170 A N 0.446 123.288 122.820 0.037 0.000 1.859 170 A HA -0.296 4.014 4.320 -0.018 0.000 0.217 170 A C 2.253 179.791 177.584 -0.076 0.000 1.198 170 A CA 2.328 54.327 52.037 -0.064 0.000 0.629 170 A CB -1.075 17.965 19.000 0.066 0.000 0.830 170 A HN 0.454 nan 8.150 nan 0.000 0.446 171 R N -1.348 119.115 120.500 -0.062 0.000 2.094 171 R HA -0.182 4.148 4.340 -0.018 0.000 0.239 171 R C 1.948 178.284 176.300 0.062 0.000 1.137 171 R CA 2.196 58.278 56.100 -0.030 0.000 0.943 171 R CB -0.840 29.406 30.300 -0.089 0.000 0.850 171 R HN 0.612 nan 8.270 nan 0.000 0.433 172 Y N -1.929 118.331 120.300 -0.067 0.000 2.352 172 Y HA -0.124 4.415 4.550 -0.018 0.000 0.292 172 Y C 1.488 177.112 175.900 -0.459 0.000 1.136 172 Y CA 0.228 58.154 58.100 -0.290 0.000 1.227 172 Y CB -0.267 37.935 38.460 -0.430 0.000 0.991 172 Y HN 0.228 nan 8.280 nan 0.000 0.545 173 W N 0.228 121.481 121.300 -0.077 0.000 3.005 173 W HA 0.170 4.819 4.660 -0.018 0.000 0.374 173 W C -0.404 176.042 176.519 -0.121 0.000 1.076 173 W CA -0.026 57.245 57.345 -0.124 0.000 1.794 173 W CB 0.212 29.469 29.460 -0.338 0.000 1.113 173 W HN 0.035 nan 8.180 nan 0.000 0.584 174 D N 0.913 121.332 120.400 0.031 0.000 2.746 174 D HA -0.140 4.490 4.640 -0.018 0.000 0.241 174 D C -0.542 175.765 176.300 0.012 0.000 1.140 174 D CA 0.773 54.787 54.000 0.024 0.000 0.707 174 D CB -1.494 39.330 40.800 0.041 0.000 1.034 174 D HN -0.153 nan 8.370 nan 0.000 0.423 175 V N 0.578 120.472 119.914 -0.033 0.000 2.604 175 V HA 0.233 4.343 4.120 -0.018 0.000 0.305 175 V C 0.575 176.660 176.094 -0.015 0.000 1.043 175 V CA -0.875 61.405 62.300 -0.033 0.000 0.888 175 V CB 2.285 34.085 31.823 -0.038 0.000 0.995 175 V HN 0.148 nan 8.190 nan 0.000 0.429 176 E N 4.069 124.257 120.200 -0.021 0.000 2.299 176 E HA 0.136 4.475 4.350 -0.018 0.000 0.272 176 E C -0.827 175.769 176.600 -0.006 0.000 1.043 176 E CA -0.477 55.917 56.400 -0.011 0.000 0.895 176 E CB 0.788 30.477 29.700 -0.019 0.000 1.011 176 E HN 0.483 nan 8.360 nan 0.000 0.432 177 L N 6.785 128.012 121.223 0.007 0.000 2.312 177 L HA 0.213 4.542 4.340 -0.018 0.000 0.287 177 L C -0.300 176.560 176.870 -0.018 0.000 1.091 177 L CA 0.040 54.878 54.840 -0.003 0.000 0.846 177 L CB 0.161 42.212 42.059 -0.013 0.000 1.219 177 L HN 0.633 nan 8.230 nan 0.000 0.439 178 R N 4.000 124.479 120.500 -0.035 0.000 2.891 178 R HA 0.143 4.472 4.340 -0.018 0.000 0.248 178 R C -0.069 176.205 176.300 -0.044 0.000 1.439 178 R CA -0.148 55.931 56.100 -0.035 0.000 1.288 178 R CB 0.308 30.580 30.300 -0.046 0.000 1.212 178 R HN 0.536 nan 8.270 nan 0.000 0.605 179 E N 2.933 123.118 120.200 -0.026 0.000 2.180 179 E HA 0.044 4.384 4.350 -0.018 0.000 0.283 179 E C -0.407 176.187 176.600 -0.011 0.000 1.061 179 E CA -0.715 55.672 56.400 -0.021 0.000 0.861 179 E CB 0.595 30.305 29.700 0.016 0.000 1.056 179 E HN 0.283 nan 8.360 nan 0.000 0.407 180 I N 8.579 129.137 120.570 -0.020 0.000 2.664 180 I HA -0.005 4.154 4.170 -0.018 0.000 0.284 180 I C -1.834 174.276 176.117 -0.011 0.000 1.154 180 I CA -1.318 59.973 61.300 -0.015 0.000 1.402 180 I CB 0.268 38.260 38.000 -0.014 0.000 1.395 180 I HN 0.408 nan 8.210 nan 0.000 0.545 181 P HA 0.085 nan 4.420 nan 0.000 0.271 181 P C -0.337 176.924 177.300 -0.064 0.000 1.218 181 P CA -0.426 62.656 63.100 -0.030 0.000 0.780 181 P CB 0.572 32.257 31.700 -0.026 0.000 0.901 182 M N 2.848 122.389 119.600 -0.098 0.000 2.249 182 M HA 0.097 4.566 4.480 -0.018 0.000 0.340 182 M C 0.961 177.181 176.300 -0.132 0.000 1.166 182 M CA 0.985 56.189 55.300 -0.159 0.000 1.115 182 M CB 0.008 32.485 32.600 -0.206 0.000 1.606 182 M HN 0.427 nan 8.290 nan 0.000 0.448 183 R N 2.580 122.990 120.500 -0.151 0.000 2.594 183 R HA 0.590 4.919 4.340 -0.018 0.000 0.265 183 R C -3.226 173.003 176.300 -0.118 0.000 1.070 183 R CA -1.845 54.188 56.100 -0.110 0.000 0.909 183 R CB 0.475 30.731 30.300 -0.073 0.000 1.243 183 R HN 0.213 nan 8.270 nan 0.000 0.455 184 P HA 0.005 nan 4.420 nan 0.000 0.261 184 P C 0.725 177.983 177.300 -0.070 0.000 1.173 184 P CA 1.877 64.928 63.100 -0.081 0.000 0.760 184 P CB 0.684 32.351 31.700 -0.055 0.000 0.783 185 G N 2.150 110.909 108.800 -0.069 0.000 2.234 185 G HA2 -0.306 3.643 3.960 -0.018 0.000 0.260 185 G HA3 -0.306 3.643 3.960 -0.018 0.000 0.260 185 G C 0.252 175.122 174.900 -0.049 0.000 0.987 185 G CA 0.330 45.405 45.100 -0.041 0.000 0.625 185 G HN 0.634 nan 8.290 nan 0.000 0.532 186 Q N -0.455 119.286 119.800 -0.099 0.000 3.412 186 Q HA 0.615 4.944 4.340 -0.018 0.000 0.219 186 Q C 1.042 176.890 176.000 -0.252 0.000 0.913 186 Q CA -0.462 55.274 55.803 -0.111 0.000 0.722 186 Q CB 0.368 29.074 28.738 -0.053 0.000 1.385 186 Q HN 0.288 nan 8.270 nan 0.000 0.461 187 L N 1.873 122.775 121.223 -0.534 0.000 2.492 187 L HA 0.245 4.574 4.340 -0.018 0.000 0.223 187 L C -0.446 175.779 176.870 -1.074 0.000 1.132 187 L CA 0.616 54.862 54.840 -0.988 0.000 0.850 187 L CB 0.229 41.441 42.059 -1.412 0.000 0.966 187 L HN 0.375 nan 8.230 nan 0.000 0.454 188 F N -1.966 117.996 119.950 0.020 0.000 2.650 188 F HA 0.346 4.863 4.527 -0.018 0.000 0.320 188 F C 0.205 176.016 175.800 0.019 0.000 1.091 188 F CA -1.433 56.582 58.000 0.025 0.000 0.962 188 F CB 1.152 40.179 39.000 0.045 0.000 1.363 188 F HN -0.329 nan 8.300 nan 0.000 0.482 189 M N 3.951 123.681 119.600 0.216 0.000 2.435 189 M HA 0.149 4.619 4.480 -0.018 0.000 0.338 189 M C -0.691 175.676 176.300 0.113 0.000 1.628 189 M CA -0.079 55.284 55.300 0.105 0.000 1.215 189 M CB -0.365 32.266 32.600 0.052 0.000 1.905 189 M HN 0.641 nan 8.290 nan 0.000 0.457 190 D N 6.198 126.651 120.400 0.088 0.000 2.294 190 D HA 0.324 4.954 4.640 -0.018 0.000 0.250 190 D C -2.360 173.966 176.300 0.044 0.000 1.058 190 D CA -1.725 52.326 54.000 0.085 0.000 0.950 190 D CB 0.601 41.447 40.800 0.077 0.000 1.158 190 D HN 0.304 nan 8.370 nan 0.000 0.453 191 P HA -0.183 nan 4.420 nan 0.000 0.217 191 P C 1.341 178.641 177.300 -0.000 0.000 1.148 191 P CA 1.446 64.555 63.100 0.016 0.000 0.828 191 P CB 0.218 31.936 31.700 0.029 0.000 0.783 192 K N -0.065 120.343 120.400 0.013 0.000 2.057 192 K HA -0.084 4.226 4.320 -0.018 0.000 0.206 192 K C 2.199 178.796 176.600 -0.006 0.000 1.050 192 K CA 1.145 57.437 56.287 0.009 0.000 0.935 192 K CB -0.037 32.474 32.500 0.018 0.000 0.715 192 K HN -0.058 nan 8.250 nan 0.000 0.439 193 R N 0.090 120.586 120.500 -0.006 0.000 2.161 193 R HA 0.053 4.382 4.340 -0.018 0.000 0.213 193 R C 2.307 178.583 176.300 -0.039 0.000 1.055 193 R CA 0.867 56.958 56.100 -0.016 0.000 0.996 193 R CB -0.129 30.165 30.300 -0.009 0.000 0.901 193 R HN 0.275 nan 8.270 nan 0.000 0.456 194 M N 0.572 120.143 119.600 -0.048 0.000 2.065 194 M HA -0.223 4.247 4.480 -0.018 0.000 0.259 194 M C 1.624 177.836 176.300 -0.146 0.000 1.069 194 M CA 1.812 57.059 55.300 -0.089 0.000 1.110 194 M CB 0.006 32.555 32.600 -0.085 0.000 1.328 194 M HN 0.104 nan 8.290 nan 0.000 0.405 195 I N 0.640 121.122 120.570 -0.146 0.000 2.226 195 I HA -0.263 3.896 4.170 -0.018 0.000 0.245 195 I C 2.107 178.138 176.117 -0.143 0.000 1.100 195 I CA 1.622 62.787 61.300 -0.225 0.000 1.374 195 I CB -1.422 36.511 38.000 -0.111 0.000 1.057 195 I HN 0.428 nan 8.210 nan 0.000 0.413 196 E N 0.501 120.668 120.200 -0.055 0.000 2.219 196 E HA -0.187 4.153 4.350 -0.018 0.000 0.198 196 E C 1.918 178.501 176.600 -0.029 0.000 0.998 196 E CA 1.299 57.690 56.400 -0.015 0.000 0.818 196 E CB -0.034 29.664 29.700 -0.004 0.000 0.741 196 E HN 0.481 nan 8.360 nan 0.000 0.477 197 A N -0.275 122.504 122.820 -0.069 0.000 2.308 197 A HA 0.088 4.397 4.320 -0.018 0.000 0.217 197 A C 0.553 178.080 177.584 -0.094 0.000 1.216 197 A CA -0.233 51.765 52.037 -0.066 0.000 0.864 197 A CB 0.147 19.107 19.000 -0.066 0.000 0.902 197 A HN 0.175 nan 8.150 nan 0.000 0.499 198 C N 1.690 120.889 119.300 -0.169 0.000 2.388 198 C HA 0.628 5.077 4.460 -0.018 0.000 0.362 198 C C -0.047 174.956 174.990 0.021 0.000 1.266 198 C CA -0.417 58.477 59.018 -0.206 0.000 2.028 198 C CB 0.214 27.591 27.740 -0.605 0.000 2.440 198 C HN 0.757 nan 8.230 nan 0.000 0.547 199 D N 0.101 120.557 120.400 0.094 0.000 2.677 199 D HA 0.226 4.856 4.640 -0.018 0.000 0.298 199 D C 0.110 176.531 176.300 0.201 0.000 1.250 199 D CA -0.696 53.422 54.000 0.197 0.000 0.888 199 D CB 0.195 41.071 40.800 0.127 0.000 1.397 199 D HN 0.434 nan 8.370 nan 0.000 0.461 200 E N -0.533 119.791 120.200 0.207 0.000 2.455 200 E HA -0.064 4.275 4.350 -0.018 0.000 0.202 200 E C 0.623 177.444 176.600 0.370 0.000 1.045 200 E CA 0.848 57.399 56.400 0.252 0.000 0.872 200 E CB -0.462 29.352 29.700 0.190 0.000 0.792 200 E HN 0.306 nan 8.360 nan 0.000 0.542 201 N N 0.273 119.111 118.700 0.230 0.000 2.236 201 N HA 0.010 4.739 4.740 -0.018 0.000 0.196 201 N C -0.340 174.972 175.510 -0.330 0.000 1.114 201 N CA 0.257 53.386 53.050 0.131 0.000 0.859 201 N CB 0.573 39.114 38.487 0.090 0.000 0.982 201 N HN 0.047 nan 8.380 nan 0.000 0.493 202 T N 2.466 116.922 114.554 -0.164 0.000 2.784 202 T HA 0.106 4.445 4.350 -0.018 0.000 0.291 202 T C 1.913 176.406 174.700 -0.346 0.000 0.942 202 T CA -0.179 61.782 62.100 -0.231 0.000 1.161 202 T CB 0.394 69.202 68.868 -0.100 0.000 0.885 202 T HN 0.249 nan 8.240 nan 0.000 0.534 203 I N 0.778 121.062 120.570 -0.477 0.000 2.928 203 I HA 0.416 4.575 4.170 -0.018 0.000 0.266 203 I C 0.937 177.022 176.117 -0.053 0.000 1.234 203 I CA 0.085 61.165 61.300 -0.367 0.000 1.483 203 I CB -0.017 37.795 38.000 -0.315 0.000 1.097 203 I HN 0.656 nan 8.210 nan 0.000 0.455 204 G N 0.155 108.908 108.800 -0.079 0.000 2.328 204 G HA2 0.439 4.388 3.960 -0.018 0.000 0.295 204 G HA3 0.439 4.388 3.960 -0.018 0.000 0.295 204 G C -1.769 173.069 174.900 -0.103 0.000 1.413 204 G CA -0.453 44.621 45.100 -0.044 0.000 0.817 204 G HN -0.079 nan 8.290 nan 0.000 0.546 205 V N -0.158 119.692 119.914 -0.107 0.000 2.555 205 V HA 0.646 4.755 4.120 -0.018 0.000 0.302 205 V C -0.204 175.783 176.094 -0.178 0.000 1.038 205 V CA -0.688 61.523 62.300 -0.148 0.000 0.887 205 V CB 1.749 33.492 31.823 -0.133 0.000 0.991 205 V HN 0.726 nan 8.190 nan 0.000 0.434 206 V N 6.625 126.379 119.914 -0.266 0.000 2.284 206 V HA 0.356 4.465 4.120 -0.018 0.000 0.274 206 V C -2.524 173.409 176.094 -0.268 0.000 1.023 206 V CA -1.721 60.371 62.300 -0.346 0.000 0.808 206 V CB 1.378 32.745 31.823 -0.761 0.000 1.035 206 V HN 0.747 nan 8.190 nan 0.000 0.445 207 P HA 0.312 nan 4.420 nan 0.000 0.285 207 P C -0.122 177.125 177.300 -0.088 0.000 1.259 207 P CA -0.129 62.908 63.100 -0.106 0.000 0.794 207 P CB 0.685 32.340 31.700 -0.075 0.000 0.940 208 T N 3.886 118.415 114.554 -0.042 0.000 2.723 208 T HA 0.190 4.529 4.350 -0.018 0.000 0.297 208 T C -0.096 174.627 174.700 0.038 0.000 0.925 208 T CA 0.113 62.221 62.100 0.013 0.000 1.030 208 T CB -0.521 68.377 68.868 0.050 0.000 0.905 208 T HN 0.172 nan 8.240 nan 0.000 0.502 209 F N 3.870 123.702 119.950 -0.195 0.000 2.659 209 F HA 0.482 4.998 4.527 -0.018 0.000 0.360 209 F C 1.072 176.834 175.800 -0.063 0.000 1.218 209 F CA -0.862 56.953 58.000 -0.308 0.000 1.317 209 F CB -0.697 37.928 39.000 -0.625 0.000 1.697 209 F HN 0.805 nan 8.300 nan 0.000 0.637 210 G N 2.478 111.249 108.800 -0.047 0.000 2.491 210 G HA2 -0.002 3.947 3.960 -0.018 0.000 0.508 210 G HA3 -0.002 3.947 3.960 -0.018 0.000 0.508 210 G C -1.142 173.743 174.900 -0.025 0.000 1.143 210 G CA -0.796 44.243 45.100 -0.101 0.000 1.277 210 G HN 0.300 nan 8.290 nan 0.000 0.599 211 V N 2.116 122.015 119.914 -0.025 0.000 2.585 211 V HA 0.189 4.299 4.120 -0.018 0.000 0.296 211 V C 2.062 178.248 176.094 0.154 0.000 1.035 211 V CA 1.067 63.431 62.300 0.107 0.000 1.084 211 V CB 0.986 32.925 31.823 0.194 0.000 0.953 211 V HN 0.774 nan 8.190 nan 0.000 0.483 212 T N 3.554 118.161 114.554 0.088 0.000 2.759 212 T HA -0.187 4.153 4.350 -0.018 0.000 0.269 212 T C 1.428 176.170 174.700 0.071 0.000 1.042 212 T CA 2.065 64.148 62.100 -0.028 0.000 1.140 212 T CB -0.328 68.322 68.868 -0.363 0.000 0.864 212 T HN 0.717 nan 8.240 nan 0.000 0.455 213 Y N 1.516 121.912 120.300 0.161 0.000 2.373 213 Y HA -0.038 4.502 4.550 -0.017 0.000 0.293 213 Y C 2.895 178.982 175.900 0.312 0.000 1.129 213 Y CA 1.121 59.359 58.100 0.231 0.000 1.226 213 Y CB -0.275 38.325 38.460 0.234 0.000 1.000 213 Y HN 0.394 nan 8.280 nan 0.000 0.549 214 T N -6.731 108.059 114.554 0.393 0.000 2.980 214 T HA 0.453 4.793 4.350 -0.018 0.000 0.252 214 T C 1.705 176.502 174.700 0.162 0.000 0.962 214 T CA 0.487 62.759 62.100 0.287 0.000 0.932 214 T CB 0.454 69.548 68.868 0.378 0.000 1.188 214 T HN 0.305 nan 8.240 nan 0.000 0.500 215 G N 1.881 110.750 108.800 0.116 0.000 2.194 215 G HA2 -0.204 3.745 3.960 -0.018 0.000 0.236 215 G HA3 -0.204 3.745 3.960 -0.018 0.000 0.236 215 G C -0.082 174.682 174.900 -0.227 0.000 0.987 215 G CA -0.125 44.960 45.100 -0.024 0.000 0.635 215 G HN 0.633 nan 8.290 nan 0.000 0.520 216 N N 0.067 118.616 118.700 -0.253 0.000 2.513 216 N HA 0.453 5.182 4.740 -0.018 0.000 0.274 216 N C -0.624 174.519 175.510 -0.610 0.000 1.189 216 N CA -0.023 52.719 53.050 -0.514 0.000 0.975 216 N CB 0.538 38.584 38.487 -0.735 0.000 1.157 216 N HN 0.087 nan 8.380 nan 0.000 0.465 217 Y N 0.745 120.626 120.300 -0.698 0.000 2.304 217 Y HA 0.130 4.669 4.550 -0.018 0.000 0.328 217 Y C 0.797 176.209 175.900 -0.814 0.000 1.123 217 Y CA -0.476 57.117 58.100 -0.846 0.000 1.218 217 Y CB 0.499 38.212 38.460 -1.246 0.000 1.207 217 Y HN 0.310 nan 8.280 nan 0.000 0.495 218 E N 3.541 123.557 120.200 -0.306 0.000 2.180 218 E HA 0.177 4.516 4.350 -0.018 0.000 0.283 218 E C -1.259 175.283 176.600 -0.098 0.000 1.061 218 E CA -0.293 56.010 56.400 -0.163 0.000 0.861 218 E CB 0.403 30.081 29.700 -0.037 0.000 1.056 218 E HN 0.335 nan 8.360 nan 0.000 0.407 219 F N 4.629 124.633 119.950 0.090 0.000 2.444 219 F HA 0.173 4.689 4.527 -0.018 0.000 0.360 219 F C -1.337 174.477 175.800 0.023 0.000 1.106 219 F CA -2.218 55.834 58.000 0.086 0.000 1.170 219 F CB 0.838 39.884 39.000 0.078 0.000 1.113 219 F HN 0.424 nan 8.300 nan 0.000 0.521 220 P HA -0.208 nan 4.420 nan 0.000 0.220 220 P C 1.553 178.901 177.300 0.081 0.000 1.148 220 P CA 1.066 64.187 63.100 0.035 0.000 0.803 220 P CB 0.139 31.795 31.700 -0.074 0.000 0.782 221 Q N -0.003 119.854 119.800 0.095 0.000 2.046 221 Q HA -0.091 4.239 4.340 -0.018 0.000 0.200 221 Q C -0.692 175.355 176.000 0.079 0.000 0.975 221 Q CA 2.201 58.035 55.803 0.052 0.000 0.836 221 Q CB -1.447 27.290 28.738 -0.003 0.000 0.896 221 Q HN 0.191 nan 8.270 nan 0.000 0.428 222 P HA -0.125 nan 4.420 nan 0.000 0.218 222 P C 0.969 178.316 177.300 0.077 0.000 1.149 222 P CA 1.057 64.197 63.100 0.067 0.000 0.817 222 P CB -0.064 31.674 31.700 0.063 0.000 0.785 223 L N -1.284 119.989 121.223 0.083 0.000 2.017 223 L HA -0.228 4.101 4.340 -0.018 0.000 0.208 223 L C 2.752 179.651 176.870 0.049 0.000 1.073 223 L CA 1.596 56.465 54.840 0.048 0.000 0.745 223 L CB -1.396 40.680 42.059 0.027 0.000 0.894 223 L HN 0.133 nan 8.230 nan 0.000 0.432 224 H N 0.705 119.768 119.070 -0.012 0.000 2.390 224 H HA -0.197 4.348 4.556 -0.018 0.000 0.298 224 H C 1.754 177.085 175.328 0.005 0.000 1.106 224 H CA 2.029 58.071 56.048 -0.011 0.000 1.297 224 H CB 0.058 29.804 29.762 -0.026 0.000 1.375 224 H HN 0.371 nan 8.280 nan 0.000 0.509 225 D N 0.213 120.725 120.400 0.187 0.000 2.117 225 D HA -0.082 4.548 4.640 -0.018 0.000 0.198 225 D C 2.309 178.661 176.300 0.086 0.000 0.982 225 D CA 1.204 55.283 54.000 0.132 0.000 0.828 225 D CB -0.534 40.316 40.800 0.082 0.000 0.967 225 D HN 0.436 nan 8.370 nan 0.000 0.464 226 A N 0.948 123.804 122.820 0.060 0.000 1.908 226 A HA -0.153 4.157 4.320 -0.018 0.000 0.218 226 A C 2.410 180.023 177.584 0.048 0.000 1.181 226 A CA 1.023 53.088 52.037 0.047 0.000 0.627 226 A CB -0.848 18.162 19.000 0.017 0.000 0.818 226 A HN 0.208 nan 8.150 nan 0.000 0.445 227 L N -0.629 120.588 121.223 -0.011 0.000 2.046 227 L HA -0.200 4.129 4.340 -0.018 0.000 0.208 227 L C 2.136 179.042 176.870 0.060 0.000 1.077 227 L CA 1.430 56.260 54.840 -0.016 0.000 0.747 227 L CB -0.713 41.263 42.059 -0.139 0.000 0.896 227 L HN 0.308 nan 8.230 nan 0.000 0.432 228 D N 0.130 120.546 120.400 0.026 0.000 2.123 228 D HA -0.219 4.410 4.640 -0.018 0.000 0.196 228 D C 2.121 178.474 176.300 0.088 0.000 0.992 228 D CA 1.242 55.281 54.000 0.065 0.000 0.833 228 D CB -0.070 40.790 40.800 0.101 0.000 0.954 228 D HN 0.193 nan 8.370 nan 0.000 0.455 229 K N -0.579 119.882 120.400 0.101 0.000 2.148 229 K HA -0.110 4.199 4.320 -0.018 0.000 0.204 229 K C 2.013 178.686 176.600 0.122 0.000 1.050 229 K CA 0.381 56.724 56.287 0.093 0.000 0.942 229 K CB -0.166 32.386 32.500 0.087 0.000 0.724 229 K HN 0.048 nan 8.250 nan 0.000 0.446 230 F N 1.858 121.808 119.950 0.000 0.000 2.234 230 F HA -0.138 4.379 4.527 -0.018 0.000 0.299 230 F C 2.406 178.208 175.800 0.003 0.000 1.087 230 F CA 1.441 59.442 58.000 0.001 0.000 1.340 230 F CB -0.006 38.991 39.000 -0.005 0.000 1.031 230 F HN 0.102 nan 8.300 nan 0.000 0.500 231 Q N -0.276 119.578 119.800 0.089 0.000 2.172 231 Q HA -0.078 4.251 4.340 -0.018 0.000 0.200 231 Q C 2.193 178.164 176.000 -0.049 0.000 0.964 231 Q CA 1.109 56.911 55.803 -0.002 0.000 0.855 231 Q CB -0.174 28.594 28.738 0.049 0.000 0.918 231 Q HN 0.449 nan 8.270 nan 0.000 0.444 232 A N 0.606 123.413 122.820 -0.021 0.000 1.968 232 A HA -0.135 4.174 4.320 -0.018 0.000 0.217 232 A C 1.444 178.993 177.584 -0.058 0.000 1.169 232 A CA 1.462 53.484 52.037 -0.024 0.000 0.638 232 A CB -0.174 18.826 19.000 0.001 0.000 0.812 232 A HN 0.370 nan 8.150 nan 0.000 0.446 233 D N -0.896 119.449 120.400 -0.093 0.000 2.234 233 D HA -0.046 4.584 4.640 -0.018 0.000 0.205 233 D C 1.789 177.976 176.300 -0.188 0.000 0.962 233 D CA 1.951 55.877 54.000 -0.122 0.000 0.855 233 D CB -0.010 40.721 40.800 -0.115 0.000 0.951 233 D HN 0.618 nan 8.370 nan 0.000 0.500 234 T N -5.115 109.267 114.554 -0.287 0.000 3.041 234 T HA 0.378 4.718 4.350 -0.018 0.000 0.276 234 T C 1.599 176.177 174.700 -0.202 0.000 0.948 234 T CA 0.636 62.555 62.100 -0.301 0.000 0.885 234 T CB 0.941 69.488 68.868 -0.534 0.000 1.175 234 T HN 0.124 nan 8.240 nan 0.000 0.529 235 G N 1.928 110.636 108.800 -0.153 0.000 2.184 235 G HA2 -0.227 3.722 3.960 -0.018 0.000 0.264 235 G HA3 -0.227 3.722 3.960 -0.018 0.000 0.264 235 G C 0.056 174.932 174.900 -0.040 0.000 0.975 235 G CA 0.216 45.273 45.100 -0.073 0.000 0.642 235 G HN 0.691 nan 8.290 nan 0.000 0.536 236 I N 1.529 122.057 120.570 -0.071 0.000 2.452 236 I HA 0.226 4.385 4.170 -0.018 0.000 0.287 236 I C -0.186 176.019 176.117 0.146 0.000 1.079 236 I CA -0.243 61.095 61.300 0.063 0.000 1.387 236 I CB 0.895 38.980 38.000 0.142 0.000 1.404 236 I HN -0.015 nan 8.210 nan 0.000 0.522 237 D N 8.347 128.829 120.400 0.136 0.000 2.412 237 D HA 0.445 5.074 4.640 -0.018 0.000 0.224 237 D C -0.548 175.833 176.300 0.135 0.000 1.093 237 D CA -0.210 53.861 54.000 0.119 0.000 0.850 237 D CB 0.674 41.526 40.800 0.086 0.000 1.046 237 D HN 0.259 nan 8.370 nan 0.000 0.507 238 I N 2.796 123.435 120.570 0.113 0.000 2.404 238 I HA 0.240 4.400 4.170 -0.018 0.000 0.293 238 I C 0.167 176.296 176.117 0.020 0.000 0.992 238 I CA -0.871 60.474 61.300 0.075 0.000 1.149 238 I CB 1.673 39.694 38.000 0.035 0.000 1.315 238 I HN 0.145 nan 8.210 nan 0.000 0.446 239 D N 6.308 126.736 120.400 0.046 0.000 2.277 239 D HA 0.581 5.211 4.640 -0.018 0.000 0.250 239 D C -0.387 175.922 176.300 0.016 0.000 1.032 239 D CA -0.136 53.894 54.000 0.049 0.000 0.947 239 D CB 1.598 42.466 40.800 0.113 0.000 1.159 239 D HN 0.278 nan 8.370 nan 0.000 0.460 240 M N 0.439 120.049 119.600 0.016 0.000 2.664 240 M HA 0.356 4.826 4.480 -0.018 0.000 0.314 240 M C -0.730 175.595 176.300 0.041 0.000 1.200 240 M CA -0.819 54.476 55.300 -0.009 0.000 0.916 240 M CB 2.394 34.961 32.600 -0.055 0.000 1.717 240 M HN 0.326 nan 8.290 nan 0.000 0.470 241 H N 1.604 120.617 119.070 -0.096 0.000 2.609 241 H HA 0.495 5.040 4.556 -0.018 0.000 0.344 241 H C -1.547 173.691 175.328 -0.151 0.000 1.040 241 H CA -0.697 55.292 56.048 -0.098 0.000 1.216 241 H CB 1.064 30.799 29.762 -0.045 0.000 1.529 241 H HN 0.538 nan 8.280 nan 0.000 0.519 242 I N 4.141 124.332 120.570 -0.632 0.000 2.337 242 I HA 0.068 4.227 4.170 -0.018 0.000 0.291 242 I C 0.290 176.164 176.117 -0.406 0.000 1.046 242 I CA -0.304 60.726 61.300 -0.450 0.000 1.324 242 I CB 0.598 38.357 38.000 -0.401 0.000 1.409 242 I HN 0.734 nan 8.210 nan 0.000 0.494 243 D N 6.679 127.036 120.400 -0.071 0.000 2.402 243 D HA 0.304 4.934 4.640 -0.018 0.000 0.235 243 D C 0.381 176.690 176.300 0.015 0.000 1.226 243 D CA -0.150 53.926 54.000 0.126 0.000 0.918 243 D CB 0.908 41.923 40.800 0.359 0.000 1.043 243 D HN 0.629 nan 8.370 nan 0.000 0.506 244 A N 3.595 126.375 122.820 -0.066 0.000 2.827 244 A HA 0.524 4.834 4.320 -0.018 0.000 0.300 244 A C 1.772 179.375 177.584 0.032 0.000 1.237 244 A CA 0.296 52.278 52.037 -0.092 0.000 0.964 244 A CB -0.090 18.699 19.000 -0.352 0.000 1.143 244 A HN 0.571 nan 8.150 nan 0.000 0.554 245 A N 0.766 123.641 122.820 0.091 0.000 1.929 245 A HA -0.271 4.038 4.320 -0.018 0.000 0.221 245 A C 2.446 180.174 177.584 0.240 0.000 1.211 245 A CA 2.943 55.068 52.037 0.145 0.000 0.657 245 A CB -0.636 18.399 19.000 0.059 0.000 0.827 245 A HN 1.292 nan 8.150 nan 0.000 0.462 246 S N -2.540 113.281 115.700 0.201 0.000 2.566 246 S HA 0.286 4.745 4.470 -0.018 0.000 0.234 246 S C 2.055 176.771 174.600 0.193 0.000 1.075 246 S CA 0.967 59.375 58.200 0.346 0.000 0.926 246 S CB -0.813 62.622 63.200 0.391 0.000 0.811 246 S HN 0.768 nan 8.310 nan 0.000 0.518 247 G N 1.624 110.412 108.800 -0.019 0.000 2.432 247 G HA2 0.091 4.040 3.960 -0.018 0.000 0.219 247 G HA3 0.091 4.040 3.960 -0.018 0.000 0.219 247 G C 1.431 176.213 174.900 -0.197 0.000 1.135 247 G CA 0.636 45.593 45.100 -0.240 0.000 0.767 247 G HN 0.669 nan 8.290 nan 0.000 0.550 248 G N 0.226 108.945 108.800 -0.136 0.000 2.517 248 G HA2 -0.183 3.767 3.960 -0.018 0.000 0.222 248 G HA3 -0.183 3.767 3.960 -0.018 0.000 0.222 248 G C 1.122 176.019 174.900 -0.005 0.000 1.109 248 G CA 0.610 45.642 45.100 -0.113 0.000 0.746 248 G HN 0.416 nan 8.290 nan 0.000 0.576 249 F N -0.632 119.541 119.950 0.371 0.000 2.654 249 F HA 0.478 4.996 4.527 -0.016 0.000 0.303 249 F C 1.657 177.734 175.800 0.461 0.000 1.099 249 F CA -0.341 57.924 58.000 0.442 0.000 1.270 249 F CB 0.470 39.794 39.000 0.539 0.000 1.024 249 F HN -0.003 nan 8.300 nan 0.000 0.548 250 L N -0.986 120.448 121.223 0.352 0.000 2.546 250 L HA 0.271 4.601 4.340 -0.018 0.000 0.182 250 L C 2.566 179.591 176.870 0.259 0.000 1.167 250 L CA 0.850 55.880 54.840 0.316 0.000 0.845 250 L CB -1.031 41.105 42.059 0.128 0.000 1.134 250 L HN -0.012 nan 8.230 nan 0.000 0.500 251 A N 0.815 123.704 122.820 0.115 0.000 1.958 251 A HA -0.159 4.151 4.320 -0.018 0.000 0.221 251 A C -0.371 177.309 177.584 0.161 0.000 1.178 251 A CA 2.124 54.239 52.037 0.130 0.000 0.642 251 A CB -1.955 17.061 19.000 0.026 0.000 0.816 251 A HN 0.286 nan 8.150 nan 0.000 0.453 252 P HA -0.084 nan 4.420 nan 0.000 0.220 252 P C 0.718 177.857 177.300 -0.269 0.000 1.148 252 P CA 0.976 63.972 63.100 -0.173 0.000 0.803 252 P CB -0.089 31.312 31.700 -0.497 0.000 0.782 253 F N -1.348 118.718 119.950 0.193 0.000 2.343 253 F HA 0.018 4.534 4.527 -0.017 0.000 0.286 253 F C 2.115 178.005 175.800 0.150 0.000 1.057 253 F CA 0.643 58.744 58.000 0.169 0.000 1.365 253 F CB -1.396 37.733 39.000 0.215 0.000 1.114 253 F HN -0.261 nan 8.300 nan 0.000 0.545 254 V N -2.600 117.503 119.914 0.315 0.000 3.590 254 V HA 0.612 4.721 4.120 -0.018 0.000 0.265 254 V C 0.665 176.819 176.094 0.101 0.000 1.239 254 V CA 0.610 63.023 62.300 0.187 0.000 1.117 254 V CB -0.323 31.587 31.823 0.144 0.000 0.818 254 V HN 0.165 nan 8.190 nan 0.000 0.451 255 A N 0.945 123.840 122.820 0.125 0.000 3.474 255 A HA 0.634 4.944 4.320 -0.018 0.000 0.251 255 A C -1.594 176.077 177.584 0.146 0.000 1.062 255 A CA -0.371 51.733 52.037 0.111 0.000 0.945 255 A CB 0.264 19.327 19.000 0.106 0.000 1.296 255 A HN 0.302 nan 8.150 nan 0.000 0.592 256 P HA -0.165 nan 4.420 nan 0.000 0.225 256 P C 0.816 178.177 177.300 0.100 0.000 1.148 256 P CA 1.429 64.607 63.100 0.130 0.000 0.779 256 P CB 0.050 31.814 31.700 0.107 0.000 0.780 257 D N 0.194 120.641 120.400 0.080 0.000 2.219 257 D HA -0.111 4.519 4.640 -0.018 0.000 0.205 257 D C 0.961 177.304 176.300 0.072 0.000 0.970 257 D CA 0.266 54.295 54.000 0.048 0.000 0.851 257 D CB -0.767 40.052 40.800 0.032 0.000 0.943 257 D HN 0.224 nan 8.370 nan 0.000 0.488 258 I N 1.953 122.617 120.570 0.156 0.000 2.664 258 I HA -0.074 4.085 4.170 -0.018 0.000 0.284 258 I C -0.015 176.224 176.117 0.204 0.000 1.154 258 I CA -0.153 61.283 61.300 0.228 0.000 1.402 258 I CB 1.096 39.313 38.000 0.361 0.000 1.395 258 I HN -0.216 nan 8.210 nan 0.000 0.545 259 V N 8.384 128.341 119.914 0.071 0.000 2.339 259 V HA 0.086 4.196 4.120 -0.018 0.000 0.261 259 V C 0.545 176.581 176.094 -0.097 0.000 1.058 259 V CA -0.065 62.183 62.300 -0.087 0.000 0.897 259 V CB 0.047 31.788 31.823 -0.137 0.000 1.052 259 V HN 0.940 nan 8.190 nan 0.000 0.480 260 W N 3.624 124.707 121.300 -0.362 0.000 2.355 260 W HA 0.276 4.925 4.660 -0.018 0.000 0.303 260 W C -0.137 176.006 176.519 -0.627 0.000 0.939 260 W CA 0.079 57.073 57.345 -0.584 0.000 1.377 260 W CB -0.011 28.768 29.460 -1.134 0.000 1.048 260 W HN 0.624 nan 8.180 nan 0.000 0.542 261 D N 0.695 120.320 120.400 -1.291 0.000 2.494 261 D HA 0.221 4.850 4.640 -0.018 0.000 0.256 261 D C 0.818 176.622 176.300 -0.827 0.000 1.197 261 D CA -0.587 52.497 54.000 -1.527 0.000 1.096 261 D CB -0.533 39.114 40.800 -1.922 0.000 1.191 261 D HN -0.232 nan 8.370 nan 0.000 0.608 262 F N -0.298 119.387 119.950 -0.440 0.000 2.641 262 F HA 0.143 4.659 4.527 -0.018 0.000 0.298 262 F C 2.255 177.938 175.800 -0.195 0.000 1.146 262 F CA 0.306 58.173 58.000 -0.221 0.000 1.464 262 F CB -0.536 38.401 39.000 -0.105 0.000 1.101 262 F HN 0.007 nan 8.300 nan 0.000 0.585 263 R N 0.078 120.495 120.500 -0.138 0.000 2.249 263 R HA -0.068 4.261 4.340 -0.018 0.000 0.230 263 R C 0.209 176.399 176.300 -0.183 0.000 1.121 263 R CA 0.609 56.593 56.100 -0.194 0.000 0.997 263 R CB -0.316 29.785 30.300 -0.333 0.000 0.867 263 R HN 0.254 nan 8.270 nan 0.000 0.465 264 L N 1.700 122.809 121.223 -0.190 0.000 2.265 264 L HA 0.230 4.559 4.340 -0.018 0.000 0.289 264 L C -1.489 175.385 176.870 0.006 0.000 1.033 264 L CA -2.141 52.563 54.840 -0.227 0.000 0.814 264 L CB 1.663 43.561 42.059 -0.268 0.000 1.203 264 L HN -0.158 nan 8.230 nan 0.000 0.423 265 P HA -0.148 nan 4.420 nan 0.000 0.219 265 P C 1.150 178.590 177.300 0.233 0.000 1.146 265 P CA 1.260 64.460 63.100 0.167 0.000 0.808 265 P CB 0.183 31.972 31.700 0.148 0.000 0.779 266 R N -0.715 120.010 120.500 0.374 0.000 2.275 266 R HA 0.099 4.428 4.340 -0.018 0.000 0.199 266 R C 0.323 176.693 176.300 0.117 0.000 0.989 266 R CA 0.037 56.215 56.100 0.131 0.000 1.016 266 R CB -0.106 30.095 30.300 -0.165 0.000 0.918 266 R HN 0.050 nan 8.270 nan 0.000 0.473 267 V N 2.024 122.018 119.914 0.132 0.000 2.415 267 V HA 0.003 4.113 4.120 -0.018 0.000 0.267 267 V C 0.705 176.933 176.094 0.223 0.000 1.042 267 V CA 0.546 62.877 62.300 0.052 0.000 1.000 267 V CB 1.235 32.968 31.823 -0.150 0.000 1.015 267 V HN 0.041 nan 8.190 nan 0.000 0.478 268 K N 2.585 123.124 120.400 0.230 0.000 2.354 268 K HA 0.203 4.512 4.320 -0.018 0.000 0.194 268 K C 0.423 177.301 176.600 0.463 0.000 1.045 268 K CA 0.382 56.878 56.287 0.348 0.000 1.026 268 K CB 0.578 33.257 32.500 0.297 0.000 0.866 268 K HN 0.842 nan 8.250 nan 0.000 0.530 269 S N -0.967 114.909 115.700 0.294 0.000 2.543 269 S HA 0.595 5.054 4.470 -0.018 0.000 0.274 269 S C -0.861 173.541 174.600 -0.329 0.000 1.149 269 S CA -1.078 57.186 58.200 0.106 0.000 0.866 269 S CB 1.126 64.239 63.200 -0.144 0.000 1.111 269 S HN -0.033 nan 8.310 nan 0.000 0.457 270 I N 2.022 122.359 120.570 -0.388 0.000 2.689 270 I HA 0.732 4.891 4.170 -0.018 0.000 0.299 270 I C -0.244 175.670 176.117 -0.337 0.000 1.059 270 I CA -0.591 60.288 61.300 -0.702 0.000 1.055 270 I CB 2.580 39.938 38.000 -1.071 0.000 1.243 270 I HN 0.955 nan 8.210 nan 0.000 0.425 271 S N 3.486 119.007 115.700 -0.300 0.000 2.570 271 S HA 0.990 5.449 4.470 -0.018 0.000 0.286 271 S C -0.834 173.847 174.600 0.136 0.000 1.099 271 S CA -0.583 57.671 58.200 0.089 0.000 0.913 271 S CB 2.465 65.786 63.200 0.201 0.000 1.085 271 S HN 0.967 nan 8.310 nan 0.000 0.480 272 A N 1.052 124.107 122.820 0.393 0.000 2.568 272 A HA 0.855 5.164 4.320 -0.018 0.000 0.291 272 A C -0.829 177.018 177.584 0.438 0.000 1.159 272 A CA -0.870 51.420 52.037 0.421 0.000 0.679 272 A CB 1.042 20.392 19.000 0.584 0.000 1.285 272 A HN 0.877 nan 8.150 nan 0.000 0.428 273 S N 0.054 116.002 115.700 0.414 0.000 2.422 273 S HA 0.454 4.914 4.470 -0.018 0.000 0.308 273 S C 1.324 176.086 174.600 0.270 0.000 1.097 273 S CA 0.097 58.408 58.200 0.185 0.000 1.099 273 S CB 1.251 64.515 63.200 0.107 0.000 0.976 273 S HN 1.256 nan 8.310 nan 0.000 0.471 274 G N 2.022 110.891 108.800 0.116 0.000 2.422 274 G HA2 -0.192 3.757 3.960 -0.018 0.000 0.218 274 G HA3 -0.192 3.757 3.960 -0.018 0.000 0.218 274 G C 0.935 175.835 174.900 0.001 0.000 1.146 274 G CA 0.551 45.690 45.100 0.066 0.000 0.769 274 G HN 0.934 nan 8.290 nan 0.000 0.547 275 H N -0.773 118.325 119.070 0.047 0.000 2.524 275 H HA 0.419 4.964 4.556 -0.018 0.000 0.280 275 H C 1.227 176.565 175.328 0.016 0.000 1.018 275 H CA -0.106 55.949 56.048 0.012 0.000 1.165 275 H CB 0.293 30.046 29.762 -0.015 0.000 1.411 275 H HN 0.242 nan 8.280 nan 0.000 0.569 276 K N 0.490 121.052 120.400 0.270 0.000 4.310 276 K HA 0.190 4.500 4.320 -0.018 0.000 0.185 276 K C 0.511 177.096 176.600 -0.024 0.000 1.134 276 K CA -0.538 55.826 56.287 0.129 0.000 1.860 276 K CB 0.079 32.756 32.500 0.295 0.000 2.614 276 K HN -0.008 nan 8.250 nan 0.000 0.570 277 F N 1.489 121.616 119.950 0.295 0.000 2.771 277 F HA 0.031 4.549 4.527 -0.017 0.000 0.299 277 F C 1.835 177.816 175.800 0.301 0.000 1.177 277 F CA 0.511 58.694 58.000 0.305 0.000 1.450 277 F CB -0.351 38.859 39.000 0.349 0.000 1.114 277 F HN 0.483 nan 8.300 nan 0.000 0.587 278 G N -0.518 108.359 108.800 0.128 0.000 2.572 278 G HA2 -0.016 3.933 3.960 -0.018 0.000 0.216 278 G HA3 -0.016 3.933 3.960 -0.018 0.000 0.216 278 G C 1.178 176.110 174.900 0.054 0.000 1.133 278 G CA 0.499 45.361 45.100 -0.398 0.000 0.791 278 G HN 0.462 nan 8.290 nan 0.000 0.538 279 L N -2.233 119.044 121.223 0.090 0.000 4.950 279 L HA -0.174 4.156 4.340 -0.018 0.000 0.413 279 L C 1.288 178.203 176.870 0.075 0.000 1.020 279 L CA -0.114 54.778 54.840 0.086 0.000 1.239 279 L CB -2.196 39.907 42.059 0.074 0.000 2.004 279 L HN 0.391 nan 8.230 nan 0.000 0.658 280 A N 0.726 123.577 122.820 0.052 0.000 2.332 280 A HA 0.671 4.980 4.320 -0.018 0.000 0.258 280 A C -1.737 175.889 177.584 0.071 0.000 1.087 280 A CA -0.707 51.359 52.037 0.049 0.000 0.802 280 A CB 0.083 19.100 19.000 0.028 0.000 1.042 280 A HN 0.098 nan 8.150 nan 0.000 0.489 281 P HA 0.187 nan 4.420 nan 0.000 0.274 281 P C -0.212 177.118 177.300 0.049 0.000 1.256 281 P CA -0.395 62.714 63.100 0.014 0.000 0.795 281 P CB 0.405 32.075 31.700 -0.050 0.000 1.038 282 L N 0.430 121.650 121.223 -0.005 0.000 2.653 282 L HA 0.050 4.379 4.340 -0.018 0.000 0.288 282 L C 1.431 178.341 176.870 0.067 0.000 1.243 282 L CA 1.664 56.479 54.840 -0.043 0.000 0.906 282 L CB -1.097 40.877 42.059 -0.141 0.000 1.154 282 L HN 0.910 nan 8.230 nan 0.000 0.498 283 G N 2.381 111.360 108.800 0.299 0.000 2.392 283 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.215 283 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.215 283 G C -0.527 174.355 174.900 -0.029 0.000 1.097 283 G CA -0.311 44.853 45.100 0.106 0.000 0.840 283 G HN 0.808 nan 8.290 nan 0.000 0.492 284 C N 0.793 120.040 119.300 -0.088 0.000 2.599 284 C HA 0.856 5.306 4.460 -0.018 0.000 0.354 284 C C 0.660 175.288 174.990 -0.602 0.000 1.092 284 C CA 0.599 59.384 59.018 -0.387 0.000 1.280 284 C CB 0.471 28.058 27.740 -0.254 0.000 1.829 284 C HN 1.503 nan 8.230 nan 0.000 0.454 285 G N 3.300 111.701 108.800 -0.663 0.000 2.630 285 G HA2 0.831 4.780 3.960 -0.018 0.000 0.296 285 G HA3 0.831 4.780 3.960 -0.018 0.000 0.296 285 G C -1.976 172.486 174.900 -0.730 0.000 1.285 285 G CA -0.606 44.187 45.100 -0.511 0.000 0.958 285 G HN 0.736 nan 8.290 nan 0.000 0.479 286 W N -0.529 120.846 121.300 0.125 0.000 2.998 286 W HA 0.564 5.212 4.660 -0.019 0.000 0.335 286 W C -0.849 175.786 176.519 0.193 0.000 1.110 286 W CA -0.872 56.578 57.345 0.175 0.000 1.230 286 W CB 2.491 32.105 29.460 0.257 0.000 1.405 286 W HN 0.402 nan 8.180 nan 0.000 0.493 287 V N 5.751 125.878 119.914 0.354 0.000 2.709 287 V HA 0.663 4.772 4.120 -0.018 0.000 0.308 287 V C -1.240 174.939 176.094 0.142 0.000 1.062 287 V CA -0.890 61.505 62.300 0.158 0.000 0.901 287 V CB 1.364 33.108 31.823 -0.132 0.000 1.003 287 V HN 0.418 nan 8.190 nan 0.000 0.425 288 I N 5.972 126.630 120.570 0.146 0.000 2.545 288 I HA 0.482 4.641 4.170 -0.018 0.000 0.292 288 I C -0.511 175.666 176.117 0.099 0.000 1.040 288 I CA -0.575 60.882 61.300 0.262 0.000 1.068 288 I CB 1.967 40.271 38.000 0.507 0.000 1.251 288 I HN 0.615 nan 8.210 nan 0.000 0.424 289 W N 4.595 126.078 121.300 0.305 0.000 2.516 289 W HA 0.370 5.019 4.660 -0.018 0.000 0.343 289 W C 1.480 177.931 176.519 -0.114 0.000 1.094 289 W CA -0.589 56.881 57.345 0.209 0.000 1.250 289 W CB 1.755 31.321 29.460 0.178 0.000 1.308 289 W HN 0.668 nan 8.180 nan 0.000 0.588 290 R N 0.693 121.190 120.500 -0.005 0.000 2.096 290 R HA -0.160 4.170 4.340 -0.018 0.000 0.235 290 R C -0.419 175.765 176.300 -0.194 0.000 1.127 290 R CA 2.143 57.969 56.100 -0.457 0.000 0.968 290 R CB 0.020 30.239 30.300 -0.135 0.000 0.861 290 R HN 0.637 nan 8.270 nan 0.000 0.440 291 D N -3.154 117.255 120.400 0.015 0.000 2.738 291 D HA 0.006 4.636 4.640 -0.018 0.000 0.308 291 D C -0.160 176.173 176.300 0.056 0.000 1.311 291 D CA -0.728 53.283 54.000 0.018 0.000 0.799 291 D CB 0.149 40.945 40.800 -0.007 0.000 1.332 291 D HN -0.103 nan 8.370 nan 0.000 0.441 292 E N -0.167 120.045 120.200 0.021 0.000 2.204 292 E HA -0.168 4.171 4.350 -0.018 0.000 0.195 292 E C 0.981 177.567 176.600 -0.022 0.000 0.990 292 E CA 1.117 57.513 56.400 -0.008 0.000 0.821 292 E CB 0.028 29.719 29.700 -0.015 0.000 0.750 292 E HN 0.535 nan 8.360 nan 0.000 0.477 293 E N 0.570 120.774 120.200 0.007 0.000 2.274 293 E HA -0.063 4.277 4.350 -0.018 0.000 0.194 293 E C 1.926 178.547 176.600 0.036 0.000 0.996 293 E CA 0.597 57.005 56.400 0.013 0.000 0.840 293 E CB 0.025 29.740 29.700 0.026 0.000 0.772 293 E HN 0.188 nan 8.360 nan 0.000 0.491 294 A N 0.790 123.658 122.820 0.080 0.000 2.067 294 A HA -0.041 4.268 4.320 -0.018 0.000 0.219 294 A C 1.120 178.704 177.584 0.000 0.000 1.158 294 A CA 0.433 52.570 52.037 0.167 0.000 0.661 294 A CB -0.011 19.214 19.000 0.374 0.000 0.801 294 A HN 0.188 nan 8.150 nan 0.000 0.452 295 L N 0.914 121.993 121.223 -0.239 0.000 2.301 295 L HA 0.491 4.820 4.340 -0.018 0.000 0.278 295 L C -2.845 173.810 176.870 -0.358 0.000 1.022 295 L CA -2.318 52.186 54.840 -0.561 0.000 0.854 295 L CB 1.173 42.678 42.059 -0.923 0.000 1.226 295 L HN -0.148 nan 8.230 nan 0.000 0.429 296 P HA 0.035 nan 4.420 nan 0.000 0.262 296 P C 0.084 177.211 177.300 -0.289 0.000 1.182 296 P CA -0.015 62.974 63.100 -0.185 0.000 0.761 296 P CB 0.594 32.242 31.700 -0.086 0.000 0.795 297 Q N 2.320 121.997 119.800 -0.205 0.000 2.170 297 Q HA -0.181 4.148 4.340 -0.018 0.000 0.203 297 Q C 1.426 177.241 176.000 -0.307 0.000 0.976 297 Q CA 1.672 57.337 55.803 -0.230 0.000 0.858 297 Q CB -0.325 28.323 28.738 -0.150 0.000 0.907 297 Q HN 0.532 nan 8.270 nan 0.000 0.433 298 E N 0.365 120.403 120.200 -0.270 0.000 2.284 298 E HA -0.152 4.187 4.350 -0.018 0.000 0.200 298 E C 1.658 177.935 176.600 -0.538 0.000 1.008 298 E CA 0.777 56.989 56.400 -0.314 0.000 0.829 298 E CB -0.201 29.427 29.700 -0.119 0.000 0.744 298 E HN 0.335 nan 8.360 nan 0.000 0.491 299 L N -0.277 120.550 121.223 -0.660 0.000 2.567 299 L HA 0.129 4.458 4.340 -0.018 0.000 0.225 299 L C 0.136 176.664 176.870 -0.570 0.000 1.119 299 L CA -0.249 54.118 54.840 -0.788 0.000 0.871 299 L CB 0.335 41.611 42.059 -1.305 0.000 1.036 299 L HN -0.087 nan 8.230 nan 0.000 0.459 300 V N 0.262 119.885 119.914 -0.484 0.000 2.509 300 V HA 0.244 4.353 4.120 -0.018 0.000 0.284 300 V C -0.451 175.481 176.094 -0.270 0.000 1.047 300 V CA -0.193 61.982 62.300 -0.208 0.000 0.952 300 V CB 1.277 32.995 31.823 -0.176 0.000 0.988 300 V HN -0.070 nan 8.190 nan 0.000 0.469 301 F N 2.757 122.737 119.950 0.051 0.000 2.507 301 F HA 0.477 4.993 4.527 -0.018 0.000 0.325 301 F C 0.510 176.360 175.800 0.084 0.000 1.116 301 F CA -0.772 57.266 58.000 0.063 0.000 0.930 301 F CB 1.575 40.632 39.000 0.095 0.000 1.146 301 F HN 0.387 nan 8.300 nan 0.000 0.447 302 N N 2.870 121.688 118.700 0.198 0.000 2.422 302 N HA 0.374 5.103 4.740 -0.018 0.000 0.264 302 N C -0.923 174.678 175.510 0.152 0.000 1.063 302 N CA -0.154 52.986 53.050 0.148 0.000 0.959 302 N CB 1.860 40.391 38.487 0.075 0.000 1.087 302 N HN 0.391 nan 8.380 nan 0.000 0.483 303 V N -0.521 119.474 119.914 0.135 0.000 2.483 303 V HA 0.450 4.560 4.120 -0.018 0.000 0.295 303 V C 0.090 176.118 176.094 -0.109 0.000 1.035 303 V CA -1.039 61.259 62.300 -0.004 0.000 0.896 303 V CB 1.913 33.709 31.823 -0.045 0.000 0.986 303 V HN 0.343 nan 8.190 nan 0.000 0.447 304 D N 2.842 123.141 120.400 -0.169 0.000 2.350 304 D HA 0.473 5.103 4.640 -0.018 0.000 0.249 304 D C -0.761 175.332 176.300 -0.346 0.000 1.119 304 D CA 0.652 54.571 54.000 -0.135 0.000 0.886 304 D CB 1.240 41.998 40.800 -0.071 0.000 1.195 304 D HN 0.694 nan 8.370 nan 0.000 0.437 305 Y N 0.027 120.334 120.300 0.012 0.000 2.665 305 Y HA 0.230 4.769 4.550 -0.018 0.000 0.336 305 Y C 1.337 177.233 175.900 -0.006 0.000 1.085 305 Y CA -0.942 57.156 58.100 -0.002 0.000 1.096 305 Y CB 0.983 39.431 38.460 -0.019 0.000 1.301 305 Y HN 0.111 nan 8.280 nan 0.000 0.493 306 L N 0.525 121.850 121.223 0.170 0.000 2.083 306 L HA -0.089 4.240 4.340 -0.018 0.000 0.209 306 L C 2.163 179.076 176.870 0.073 0.000 1.083 306 L CA 1.716 56.608 54.840 0.086 0.000 0.752 306 L CB -0.544 41.546 42.059 0.051 0.000 0.899 306 L HN 0.997 nan 8.230 nan 0.000 0.433 307 G N -1.002 107.844 108.800 0.078 0.000 2.708 307 G HA2 0.293 4.243 3.960 -0.018 0.000 0.210 307 G HA3 0.293 4.243 3.960 -0.018 0.000 0.210 307 G C 0.770 175.693 174.900 0.037 0.000 1.141 307 G CA 0.627 45.744 45.100 0.028 0.000 0.788 307 G HN 0.588 nan 8.290 nan 0.000 0.531 308 G N -0.816 108.027 108.800 0.072 0.000 2.265 308 G HA2 0.193 4.142 3.960 -0.018 0.000 0.246 308 G HA3 0.193 4.142 3.960 -0.018 0.000 0.246 308 G C -0.761 174.213 174.900 0.124 0.000 1.299 308 G CA -0.126 45.016 45.100 0.070 0.000 1.117 308 G HN 0.967 nan 8.290 nan 0.000 0.485 309 Q N -0.650 119.218 119.800 0.114 0.000 2.394 309 Q HA 0.795 5.125 4.340 -0.018 0.000 0.273 309 Q C -1.188 174.910 176.000 0.163 0.000 1.089 309 Q CA -1.069 54.835 55.803 0.167 0.000 0.812 309 Q CB 2.429 31.229 28.738 0.103 0.000 1.353 309 Q HN 0.744 nan 8.270 nan 0.000 0.438 310 I N 1.494 122.217 120.570 0.254 0.000 2.499 310 I HA 0.449 4.609 4.170 -0.018 0.000 0.288 310 I C 0.131 176.362 176.117 0.190 0.000 1.048 310 I CA -1.075 60.324 61.300 0.164 0.000 1.062 310 I CB 2.227 40.247 38.000 0.034 0.000 1.238 310 I HN 0.865 nan 8.210 nan 0.000 0.426 311 G N 3.432 112.311 108.800 0.131 0.000 2.380 311 G HA2 0.502 4.452 3.960 -0.018 0.000 0.262 311 G HA3 0.502 4.452 3.960 -0.018 0.000 0.262 311 G C -0.132 174.882 174.900 0.189 0.000 1.243 311 G CA -0.145 45.044 45.100 0.148 0.000 0.865 311 G HN 0.600 nan 8.290 nan 0.000 0.513 312 T N -0.517 114.198 114.554 0.267 0.000 2.807 312 T HA 0.538 4.878 4.350 -0.018 0.000 0.279 312 T C -1.024 173.946 174.700 0.450 0.000 0.993 312 T CA -0.775 61.525 62.100 0.332 0.000 0.970 312 T CB 1.734 70.807 68.868 0.342 0.000 0.950 312 T HN 0.310 nan 8.240 nan 0.000 0.441 313 F N 3.207 123.297 119.950 0.234 0.000 2.359 313 F HA 0.741 5.258 4.527 -0.017 0.000 0.369 313 F C -0.560 175.397 175.800 0.262 0.000 1.084 313 F CA -1.782 56.345 58.000 0.211 0.000 1.096 313 F CB -0.049 38.991 39.000 0.067 0.000 1.335 313 F HN 1.053 nan 8.300 nan 0.000 0.457 314 A N 6.014 128.944 122.820 0.183 0.000 2.566 314 A HA 0.510 4.819 4.320 -0.018 0.000 0.297 314 A C 0.065 177.690 177.584 0.067 0.000 1.059 314 A CA -0.607 51.440 52.037 0.017 0.000 0.691 314 A CB 0.618 19.720 19.000 0.171 0.000 1.282 314 A HN 0.611 nan 8.150 nan 0.000 0.401 315 I N 1.016 121.579 120.570 -0.011 0.000 2.133 315 I HA -0.143 4.016 4.170 -0.018 0.000 0.238 315 I C 1.000 177.169 176.117 0.088 0.000 1.074 315 I CA 0.823 62.159 61.300 0.060 0.000 1.342 315 I CB -0.105 37.933 38.000 0.063 0.000 1.053 315 I HN 0.647 nan 8.210 nan 0.000 0.404 316 N N 0.311 119.046 118.700 0.058 0.000 2.467 316 N HA 0.053 4.782 4.740 -0.018 0.000 0.262 316 N C 0.150 175.810 175.510 0.250 0.000 1.234 316 N CA 0.071 53.182 53.050 0.101 0.000 0.952 316 N CB 1.494 39.985 38.487 0.008 0.000 1.158 316 N HN 0.027 nan 8.380 nan 0.000 0.463 317 F N 0.574 120.582 119.950 0.097 0.000 2.276 317 F HA 0.232 4.749 4.527 -0.017 0.000 0.213 317 F C 0.876 176.803 175.800 0.212 0.000 1.098 317 F CA -0.119 57.980 58.000 0.165 0.000 1.162 317 F CB -0.432 38.623 39.000 0.091 0.000 1.511 317 F HN 0.216 nan 8.300 nan 0.000 0.540 318 S N 2.037 117.903 115.700 0.276 0.000 2.549 318 S HA 0.434 4.893 4.470 -0.018 0.000 0.286 318 S C -0.676 173.995 174.600 0.119 0.000 1.314 318 S CA -0.138 58.147 58.200 0.141 0.000 1.062 318 S CB -0.212 63.100 63.200 0.186 0.000 0.865 318 S HN 0.479 nan 8.310 nan 0.000 0.498 319 R N 1.734 122.293 120.500 0.099 0.000 2.774 319 R HA 0.434 4.763 4.340 -0.018 0.000 0.279 319 R C -3.584 172.729 176.300 0.022 0.000 1.022 319 R CA -1.781 54.339 56.100 0.033 0.000 0.855 319 R CB 0.100 30.380 30.300 -0.033 0.000 1.279 319 R HN 0.255 nan 8.270 nan 0.000 0.485 320 P HA 0.100 nan 4.420 nan 0.000 0.271 320 P C -0.300 176.978 177.300 -0.036 0.000 1.218 320 P CA -0.218 62.852 63.100 -0.049 0.000 0.780 320 P CB 1.323 32.986 31.700 -0.063 0.000 0.901 321 A N 2.395 125.195 122.820 -0.033 0.000 2.308 321 A HA 0.244 4.553 4.320 -0.018 0.000 0.217 321 A C 2.114 179.696 177.584 -0.005 0.000 1.216 321 A CA 0.893 52.947 52.037 0.028 0.000 0.864 321 A CB -1.051 17.973 19.000 0.041 0.000 0.902 321 A HN 0.580 nan 8.150 nan 0.000 0.499 322 G N 0.240 109.015 108.800 -0.042 0.000 2.469 322 G HA2 -0.286 3.664 3.960 -0.018 0.000 0.219 322 G HA3 -0.286 3.664 3.960 -0.018 0.000 0.219 322 G C 1.435 176.318 174.900 -0.028 0.000 1.150 322 G CA 1.300 46.376 45.100 -0.040 0.000 0.763 322 G HN 0.549 nan 8.290 nan 0.000 0.561 323 Q N -0.262 119.508 119.800 -0.050 0.000 2.167 323 Q HA 0.044 4.374 4.340 -0.018 0.000 0.202 323 Q C 2.759 178.751 176.000 -0.012 0.000 0.970 323 Q CA 0.903 56.678 55.803 -0.048 0.000 0.855 323 Q CB -0.300 28.387 28.738 -0.086 0.000 0.911 323 Q HN 0.364 nan 8.270 nan 0.000 0.438 324 V N 0.254 120.169 119.914 0.002 0.000 2.358 324 V HA -0.234 3.876 4.120 -0.018 0.000 0.246 324 V C 1.938 178.122 176.094 0.149 0.000 1.047 324 V CA 1.501 63.868 62.300 0.112 0.000 1.035 324 V CB -0.353 31.568 31.823 0.165 0.000 0.658 324 V HN 0.343 nan 8.190 nan 0.000 0.452 325 I N 0.406 121.042 120.570 0.110 0.000 2.179 325 I HA -0.236 3.924 4.170 -0.018 0.000 0.242 325 I C 2.638 178.854 176.117 0.165 0.000 1.088 325 I CA 1.587 62.973 61.300 0.144 0.000 1.357 325 I CB -0.587 37.468 38.000 0.092 0.000 1.051 325 I HN 0.264 nan 8.210 nan 0.000 0.409 326 A N 0.038 122.912 122.820 0.090 0.000 1.940 326 A HA -0.309 4.000 4.320 -0.018 0.000 0.219 326 A C 2.246 179.898 177.584 0.112 0.000 1.176 326 A CA 2.090 54.184 52.037 0.096 0.000 0.631 326 A CB -0.694 18.322 19.000 0.028 0.000 0.814 326 A HN 0.460 nan 8.150 nan 0.000 0.446 327 Q N -1.425 118.395 119.800 0.033 0.000 2.096 327 Q HA -0.233 4.096 4.340 -0.018 0.000 0.204 327 Q C 1.838 177.614 176.000 -0.374 0.000 0.982 327 Q CA 2.308 58.008 55.803 -0.171 0.000 0.850 327 Q CB -0.631 28.064 28.738 -0.073 0.000 0.901 327 Q HN 0.699 nan 8.270 nan 0.000 0.422 328 Y N -0.262 119.915 120.300 -0.205 0.000 2.224 328 Y HA -0.251 4.288 4.550 -0.019 0.000 0.289 328 Y C 1.976 177.920 175.900 0.073 0.000 1.146 328 Y CA 1.711 59.772 58.100 -0.065 0.000 1.182 328 Y CB -0.674 37.830 38.460 0.072 0.000 0.983 328 Y HN 0.392 nan 8.280 nan 0.000 0.524 329 Y N 1.043 121.310 120.300 -0.056 0.000 2.145 329 Y HA -0.201 4.342 4.550 -0.012 0.000 0.286 329 Y C 2.188 178.050 175.900 -0.064 0.000 1.145 329 Y CA 2.194 60.245 58.100 -0.083 0.000 1.148 329 Y CB -0.468 37.984 38.460 -0.012 0.000 0.981 329 Y HN 0.081 nan 8.280 nan 0.000 0.507 330 E N 0.170 120.286 120.200 -0.139 0.000 2.058 330 E HA -0.193 4.146 4.350 -0.018 0.000 0.194 330 E C 2.139 178.781 176.600 0.069 0.000 0.997 330 E CA 1.347 57.654 56.400 -0.156 0.000 0.801 330 E CB -0.806 28.903 29.700 0.015 0.000 0.746 330 E HN 0.439 nan 8.360 nan 0.000 0.450 331 F N 1.201 121.173 119.950 0.036 0.000 2.043 331 F HA -0.180 4.337 4.527 -0.016 0.000 0.297 331 F C 2.612 178.367 175.800 -0.075 0.000 1.121 331 F CA 0.621 58.667 58.000 0.077 0.000 1.199 331 F CB -1.370 37.660 39.000 0.051 0.000 0.968 331 F HN 0.003 nan 8.300 nan 0.000 0.478 332 L N 0.240 121.424 121.223 -0.064 0.000 1.990 332 L HA -0.285 4.044 4.340 -0.018 0.000 0.213 332 L C 2.793 179.574 176.870 -0.150 0.000 1.072 332 L CA 2.244 56.968 54.840 -0.194 0.000 0.755 332 L CB -0.516 41.316 42.059 -0.378 0.000 0.889 332 L HN 0.221 nan 8.230 nan 0.000 0.432 333 R N -0.265 120.086 120.500 -0.249 0.000 2.148 333 R HA -0.116 4.213 4.340 -0.018 0.000 0.223 333 R C 1.892 178.085 176.300 -0.179 0.000 1.088 333 R CA 1.131 57.074 56.100 -0.262 0.000 0.985 333 R CB -0.219 29.782 30.300 -0.499 0.000 0.880 333 R HN 0.375 nan 8.270 nan 0.000 0.451 334 L N 0.284 121.423 121.223 -0.140 0.000 2.262 334 L HA 0.266 4.595 4.340 -0.018 0.000 0.197 334 L C 1.296 178.161 176.870 -0.007 0.000 1.073 334 L CA 0.540 55.306 54.840 -0.124 0.000 0.800 334 L CB -0.680 41.173 42.059 -0.344 0.000 0.987 334 L HN 0.528 nan 8.230 nan 0.000 0.470 335 G N 0.521 109.372 108.800 0.086 0.000 2.740 335 G HA2 -0.342 3.607 3.960 -0.018 0.000 0.250 335 G HA3 -0.342 3.607 3.960 -0.018 0.000 0.250 335 G C 0.495 175.460 174.900 0.108 0.000 1.358 335 G CA 0.403 45.554 45.100 0.085 0.000 0.897 335 G HN 0.264 nan 8.290 nan 0.000 0.567 336 R N 0.124 120.693 120.500 0.114 0.000 2.096 336 R HA -0.036 4.293 4.340 -0.018 0.000 0.235 336 R C 2.591 178.946 176.300 0.093 0.000 1.127 336 R CA 1.677 57.885 56.100 0.180 0.000 0.968 336 R CB -0.238 30.205 30.300 0.238 0.000 0.861 336 R HN 0.756 nan 8.270 nan 0.000 0.440 337 E N 0.266 120.502 120.200 0.060 0.000 2.072 337 E HA -0.134 4.205 4.350 -0.018 0.000 0.191 337 E C 1.969 178.566 176.600 -0.005 0.000 0.985 337 E CA 1.333 57.756 56.400 0.038 0.000 0.801 337 E CB -0.108 29.608 29.700 0.026 0.000 0.750 337 E HN 0.390 nan 8.360 nan 0.000 0.452 338 G N -0.422 108.351 108.800 -0.045 0.000 2.394 338 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.214 338 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.214 338 G C 1.180 175.969 174.900 -0.186 0.000 1.176 338 G CA 0.625 45.655 45.100 -0.116 0.000 0.786 338 G HN 0.285 nan 8.290 nan 0.000 0.533 339 Y N 1.434 121.530 120.300 -0.339 0.000 2.165 339 Y HA -0.138 4.402 4.550 -0.017 0.000 0.286 339 Y C 3.363 179.069 175.900 -0.324 0.000 1.155 339 Y CA 1.833 59.607 58.100 -0.544 0.000 1.164 339 Y CB -0.325 37.240 38.460 -1.492 0.000 0.978 339 Y HN 0.146 nan 8.280 nan 0.000 0.513 340 T N -0.378 114.156 114.554 -0.034 0.000 2.720 340 T HA -0.211 4.129 4.350 -0.018 0.000 0.268 340 T C 1.830 176.589 174.700 0.100 0.000 1.037 340 T CA 1.699 63.883 62.100 0.139 0.000 1.144 340 T CB -0.177 68.790 68.868 0.165 0.000 0.864 340 T HN 0.219 nan 8.240 nan 0.000 0.444 341 K N 0.291 120.708 120.400 0.028 0.000 2.001 341 K HA -0.015 4.294 4.320 -0.018 0.000 0.208 341 K C 2.319 178.919 176.600 -0.000 0.000 1.048 341 K CA 0.794 57.087 56.287 0.010 0.000 0.932 341 K CB -0.436 32.050 32.500 -0.023 0.000 0.715 341 K HN 0.066 nan 8.250 nan 0.000 0.437 342 V N 1.694 121.579 119.914 -0.049 0.000 2.233 342 V HA -0.309 3.800 4.120 -0.018 0.000 0.247 342 V C 2.352 178.476 176.094 0.049 0.000 1.050 342 V CA 1.753 64.019 62.300 -0.056 0.000 1.010 342 V CB -0.483 31.247 31.823 -0.156 0.000 0.637 342 V HN 0.395 nan 8.190 nan 0.000 0.444 343 Q N -0.190 119.691 119.800 0.136 0.000 2.124 343 Q HA -0.211 4.118 4.340 -0.018 0.000 0.202 343 Q C 1.998 178.156 176.000 0.262 0.000 0.977 343 Q CA 1.773 57.715 55.803 0.232 0.000 0.850 343 Q CB -0.862 28.099 28.738 0.372 0.000 0.901 343 Q HN 0.750 nan 8.270 nan 0.000 0.429 344 N N 0.544 119.384 118.700 0.234 0.000 2.166 344 N HA -0.119 4.610 4.740 -0.018 0.000 0.186 344 N C 1.705 177.313 175.510 0.162 0.000 1.019 344 N CA 1.028 54.213 53.050 0.226 0.000 0.856 344 N CB -0.054 38.514 38.487 0.135 0.000 0.993 344 N HN 0.281 nan 8.380 nan 0.000 0.426 345 A N 0.095 122.968 122.820 0.089 0.000 1.930 345 A HA -0.079 4.230 4.320 -0.018 0.000 0.217 345 A C 2.281 179.895 177.584 0.050 0.000 1.175 345 A CA 1.390 53.451 52.037 0.039 0.000 0.627 345 A CB -0.435 18.559 19.000 -0.011 0.000 0.815 345 A HN 0.183 nan 8.150 nan 0.000 0.443 346 S N -1.445 114.289 115.700 0.057 0.000 2.371 346 S HA -0.086 4.373 4.470 -0.018 0.000 0.224 346 S C 1.781 176.385 174.600 0.006 0.000 1.029 346 S CA 1.170 59.389 58.200 0.032 0.000 0.978 346 S CB -0.527 62.694 63.200 0.036 0.000 0.833 346 S HN 0.643 nan 8.310 nan 0.000 0.466 347 Y N 2.432 122.767 120.300 0.059 0.000 2.274 347 Y HA -0.149 4.390 4.550 -0.017 0.000 0.290 347 Y C 2.583 178.504 175.900 0.034 0.000 1.145 347 Y CA 1.020 59.138 58.100 0.031 0.000 1.203 347 Y CB -0.526 37.943 38.460 0.015 0.000 0.984 347 Y HN 0.348 nan 8.280 nan 0.000 0.533 348 Q N -0.875 119.033 119.800 0.179 0.000 2.079 348 Q HA -0.145 4.184 4.340 -0.018 0.000 0.200 348 Q C 2.373 178.436 176.000 0.106 0.000 0.974 348 Q CA 1.787 57.655 55.803 0.107 0.000 0.840 348 Q CB -0.413 28.354 28.738 0.048 0.000 0.898 348 Q HN 0.306 nan 8.270 nan 0.000 0.430 349 V N 1.170 121.137 119.914 0.088 0.000 2.295 349 V HA -0.303 3.806 4.120 -0.018 0.000 0.246 349 V C 2.290 178.487 176.094 0.171 0.000 1.049 349 V CA 1.904 64.269 62.300 0.108 0.000 1.024 349 V CB -1.041 30.816 31.823 0.057 0.000 0.648 349 V HN 0.417 nan 8.190 nan 0.000 0.447 350 A N 0.020 122.926 122.820 0.144 0.000 1.877 350 A HA -0.114 4.195 4.320 -0.018 0.000 0.216 350 A C 2.435 180.075 177.584 0.094 0.000 1.186 350 A CA 2.108 54.219 52.037 0.123 0.000 0.620 350 A CB -0.850 18.205 19.000 0.090 0.000 0.822 350 A HN 0.581 nan 8.150 nan 0.000 0.443 351 A N -1.548 121.338 122.820 0.110 0.000 1.933 351 A HA -0.113 4.196 4.320 -0.018 0.000 0.218 351 A C 2.146 179.759 177.584 0.048 0.000 1.175 351 A CA 1.765 53.838 52.037 0.060 0.000 0.628 351 A CB -0.745 18.298 19.000 0.071 0.000 0.814 351 A HN 0.788 nan 8.150 nan 0.000 0.444 352 Y N 0.281 120.559 120.300 -0.037 0.000 2.184 352 Y HA -0.067 4.472 4.550 -0.018 0.000 0.290 352 Y C 1.929 177.781 175.900 -0.079 0.000 1.129 352 Y CA 1.547 59.612 58.100 -0.059 0.000 1.144 352 Y CB -0.430 38.001 38.460 -0.049 0.000 0.995 352 Y HN 0.184 nan 8.280 nan 0.000 0.513 353 L N 0.063 121.184 121.223 -0.169 0.000 2.043 353 L HA -0.304 4.025 4.340 -0.018 0.000 0.212 353 L C 2.782 179.496 176.870 -0.259 0.000 1.075 353 L CA 1.393 56.089 54.840 -0.241 0.000 0.752 353 L CB -1.042 41.000 42.059 -0.028 0.000 0.891 353 L HN 0.410 nan 8.230 nan 0.000 0.432 354 A N -0.085 122.616 122.820 -0.198 0.000 1.883 354 A HA -0.249 4.061 4.320 -0.018 0.000 0.217 354 A C 1.899 179.195 177.584 -0.480 0.000 1.186 354 A CA 2.141 53.973 52.037 -0.342 0.000 0.624 354 A CB -0.579 18.225 19.000 -0.327 0.000 0.822 354 A HN 0.378 nan 8.150 nan 0.000 0.444 355 D N -0.333 119.853 120.400 -0.356 0.000 2.144 355 D HA -0.101 4.529 4.640 -0.018 0.000 0.199 355 D C 1.950 178.064 176.300 -0.311 0.000 0.984 355 D CA 1.188 55.003 54.000 -0.308 0.000 0.834 355 D CB -0.216 40.466 40.800 -0.197 0.000 0.955 355 D HN 0.431 nan 8.370 nan 0.000 0.465 356 E N 0.290 120.240 120.200 -0.416 0.000 2.076 356 E HA -0.011 4.329 4.350 -0.018 0.000 0.190 356 E C 2.483 178.896 176.600 -0.312 0.000 0.979 356 E CA 0.158 56.318 56.400 -0.399 0.000 0.807 356 E CB -0.179 29.167 29.700 -0.590 0.000 0.761 356 E HN 0.363 nan 8.360 nan 0.000 0.454 357 I N 1.427 121.789 120.570 -0.347 0.000 2.286 357 I HA -0.248 3.912 4.170 -0.018 0.000 0.248 357 I C 2.386 178.493 176.117 -0.018 0.000 1.115 357 I CA 1.023 62.118 61.300 -0.343 0.000 1.392 357 I CB -0.295 37.396 38.000 -0.516 0.000 1.065 357 I HN -0.016 nan 8.210 nan 0.000 0.418 358 A N 0.582 123.420 122.820 0.030 0.000 2.024 358 A HA -0.217 4.093 4.320 -0.018 0.000 0.220 358 A C 2.194 179.826 177.584 0.081 0.000 1.164 358 A CA 1.531 53.684 52.037 0.194 0.000 0.643 358 A CB -0.423 18.554 19.000 -0.038 0.000 0.806 358 A HN 0.374 nan 8.150 nan 0.000 0.451 359 K N -0.673 119.717 120.400 -0.016 0.000 2.459 359 K HA 0.219 4.528 4.320 -0.018 0.000 0.193 359 K C 0.939 177.530 176.600 -0.016 0.000 1.030 359 K CA 0.370 56.638 56.287 -0.032 0.000 1.026 359 K CB -0.024 32.441 32.500 -0.060 0.000 0.809 359 K HN 0.481 nan 8.250 nan 0.000 0.504 360 L N -0.732 120.506 121.223 0.023 0.000 2.616 360 L HA 0.229 4.558 4.340 -0.018 0.000 0.229 360 L C 0.889 177.780 176.870 0.034 0.000 1.110 360 L CA -0.351 54.532 54.840 0.072 0.000 0.884 360 L CB 0.750 42.890 42.059 0.134 0.000 1.115 360 L HN 0.103 nan 8.230 nan 0.000 0.481 361 G N -0.210 108.440 108.800 -0.250 0.000 2.495 361 G HA2 0.328 4.277 3.960 -0.018 0.000 0.294 361 G HA3 0.328 4.277 3.960 -0.018 0.000 0.294 361 G C -2.967 171.409 174.900 -0.873 0.000 1.397 361 G CA -0.423 44.294 45.100 -0.638 0.000 0.790 361 G HN -0.320 nan 8.290 nan 0.000 0.486 362 P HA 0.339 nan 4.420 nan 0.000 0.238 362 P C -1.372 175.773 177.300 -0.258 0.000 1.794 362 P CA -0.157 62.731 63.100 -0.354 0.000 1.088 362 P CB -0.427 31.145 31.700 -0.214 0.000 1.923 363 Y N -0.379 119.922 120.300 0.001 0.000 2.457 363 Y HA 0.503 5.042 4.550 -0.018 0.000 0.333 363 Y C 0.946 176.809 175.900 -0.061 0.000 1.119 363 Y CA -1.530 56.528 58.100 -0.070 0.000 1.143 363 Y CB 1.593 39.880 38.460 -0.289 0.000 1.230 363 Y HN 0.205 nan 8.280 nan 0.000 0.469 364 E N 2.039 122.284 120.200 0.075 0.000 2.165 364 E HA 0.399 4.738 4.350 -0.018 0.000 0.266 364 E C -1.811 174.785 176.600 -0.006 0.000 0.889 364 E CA -0.589 55.859 56.400 0.080 0.000 0.756 364 E CB 0.780 30.514 29.700 0.056 0.000 1.131 364 E HN 0.484 nan 8.360 nan 0.000 0.411 365 F N 4.563 124.591 119.950 0.132 0.000 2.411 365 F HA 0.296 4.813 4.527 -0.018 0.000 0.350 365 F C 1.115 176.981 175.800 0.110 0.000 1.114 365 F CA -0.293 57.788 58.000 0.135 0.000 1.135 365 F CB 0.879 39.928 39.000 0.082 0.000 1.120 365 F HN 0.555 nan 8.300 nan 0.000 0.495 366 I N 1.359 122.066 120.570 0.229 0.000 3.035 366 I HA 0.016 4.175 4.170 -0.018 0.000 0.271 366 I C 0.341 176.593 176.117 0.225 0.000 1.190 366 I CA 0.696 62.114 61.300 0.197 0.000 1.472 366 I CB 0.396 38.477 38.000 0.136 0.000 1.116 366 I HN 0.471 nan 8.210 nan 0.000 0.443 367 C N 0.466 119.912 119.300 0.243 0.000 2.811 367 C HA 0.419 4.869 4.460 -0.018 0.000 0.352 367 C C 0.837 175.953 174.990 0.210 0.000 1.098 367 C CA -0.289 58.834 59.018 0.175 0.000 1.295 367 C CB 0.951 28.758 27.740 0.112 0.000 1.758 367 C HN 0.461 nan 8.230 nan 0.000 0.488 368 T N 0.248 114.867 114.554 0.108 0.000 3.252 368 T HA 0.426 4.765 4.350 -0.018 0.000 0.286 368 T C 1.059 175.773 174.700 0.023 0.000 1.013 368 T CA 0.727 62.844 62.100 0.029 0.000 0.914 368 T CB 0.035 68.848 68.868 -0.091 0.000 1.131 368 T HN 2.335 nan 8.240 nan 0.000 0.529 369 G N 1.790 110.625 108.800 0.058 0.000 2.246 369 G HA2 -0.240 3.709 3.960 -0.018 0.000 0.273 369 G HA3 -0.240 3.709 3.960 -0.018 0.000 0.273 369 G C -0.119 174.877 174.900 0.160 0.000 1.055 369 G CA -0.534 44.636 45.100 0.116 0.000 0.851 369 G HN 0.638 nan 8.290 nan 0.000 0.500 370 R N -0.372 120.154 120.500 0.045 0.000 2.368 370 R HA 0.554 4.883 4.340 -0.018 0.000 0.302 370 R C -1.219 174.956 176.300 -0.209 0.000 1.002 370 R CA -2.297 53.770 56.100 -0.055 0.000 0.929 370 R CB 0.943 31.219 30.300 -0.041 0.000 1.073 370 R HN 0.064 nan 8.270 nan 0.000 0.464 371 P HA -0.060 nan 4.420 nan 0.000 0.229 371 P C -0.051 177.117 177.300 -0.220 0.000 1.160 371 P CA 0.856 63.482 63.100 -0.791 0.000 0.777 371 P CB 0.286 31.483 31.700 -0.838 0.000 0.814 372 D N -0.937 119.415 120.400 -0.081 0.000 2.339 372 D HA -0.031 4.598 4.640 -0.018 0.000 0.217 372 D C 1.115 177.573 176.300 0.263 0.000 1.050 372 D CA 0.444 54.508 54.000 0.106 0.000 0.856 372 D CB -0.124 40.710 40.800 0.056 0.000 0.922 372 D HN 0.206 nan 8.370 nan 0.000 0.518 373 E N -0.461 119.795 120.200 0.093 0.000 2.606 373 E HA 0.373 4.712 4.350 -0.018 0.000 0.224 373 E C 0.598 176.950 176.600 -0.413 0.000 0.930 373 E CA 0.015 56.455 56.400 0.067 0.000 1.125 373 E CB 1.521 31.235 29.700 0.022 0.000 1.123 373 E HN 0.325 nan 8.360 nan 0.000 0.522 374 G N 1.140 109.390 108.800 -0.916 0.000 2.351 374 G HA2 0.127 4.076 3.960 -0.018 0.000 0.279 374 G HA3 0.127 4.076 3.960 -0.018 0.000 0.279 374 G C -1.141 173.211 174.900 -0.913 0.000 1.297 374 G CA -0.600 43.572 45.100 -1.547 0.000 0.886 374 G HN 0.095 nan 8.290 nan 0.000 0.493 375 I N -1.545 118.653 120.570 -0.620 0.000 3.078 375 I HA 0.712 4.871 4.170 -0.018 0.000 0.318 375 I C -2.343 173.581 176.117 -0.322 0.000 1.016 375 I CA -2.639 58.411 61.300 -0.416 0.000 1.130 375 I CB 1.870 39.635 38.000 -0.392 0.000 1.397 375 I HN 0.146 nan 8.210 nan 0.000 0.570 376 P HA 0.292 nan 4.420 nan 0.000 0.256 376 P C -1.063 176.156 177.300 -0.135 0.000 1.688 376 P CA 0.144 62.976 63.100 -0.446 0.000 1.162 376 P CB 0.029 31.402 31.700 -0.545 0.000 1.870 377 A N 1.996 124.780 122.820 -0.061 0.000 2.498 377 A HA 0.717 5.026 4.320 -0.018 0.000 0.298 377 A C -1.111 176.507 177.584 0.056 0.000 1.075 377 A CA -0.643 51.387 52.037 -0.012 0.000 0.714 377 A CB 1.610 20.592 19.000 -0.031 0.000 1.299 377 A HN 0.102 nan 8.150 nan 0.000 0.407 378 V N 0.135 120.108 119.914 0.099 0.000 2.487 378 V HA 0.607 4.717 4.120 -0.018 0.000 0.298 378 V C -0.591 175.638 176.094 0.224 0.000 1.028 378 V CA -0.556 61.865 62.300 0.202 0.000 0.860 378 V CB 1.133 33.093 31.823 0.230 0.000 0.991 378 V HN 1.149 nan 8.190 nan 0.000 0.427 379 C N 7.730 127.187 119.300 0.263 0.000 2.446 379 C HA 0.902 5.351 4.460 -0.018 0.000 0.329 379 C C -0.799 174.259 174.990 0.113 0.000 1.166 379 C CA -0.690 58.386 59.018 0.097 0.000 1.341 379 C CB -0.058 27.716 27.740 0.058 0.000 1.970 379 C HN 0.873 nan 8.230 nan 0.000 0.452 380 F N 4.100 123.876 119.950 -0.290 0.000 2.692 380 F HA 0.896 5.412 4.527 -0.018 0.000 0.320 380 F C -0.886 174.684 175.800 -0.382 0.000 1.123 380 F CA -0.964 56.741 58.000 -0.492 0.000 0.961 380 F CB 1.166 39.491 39.000 -1.125 0.000 1.383 380 F HN 0.672 nan 8.300 nan 0.000 0.483 381 K N 0.762 121.053 120.400 -0.181 0.000 2.533 381 K HA 0.657 4.966 4.320 -0.018 0.000 0.272 381 K C -1.710 174.928 176.600 0.063 0.000 0.985 381 K CA -1.003 55.184 56.287 -0.167 0.000 0.876 381 K CB 2.169 34.572 32.500 -0.161 0.000 1.452 381 K HN 0.843 nan 8.250 nan 0.000 0.439 382 L N 1.866 123.125 121.223 0.058 0.000 2.485 382 L HA 0.175 4.504 4.340 -0.018 0.000 0.275 382 L C 0.491 177.382 176.870 0.035 0.000 1.207 382 L CA -0.329 54.573 54.840 0.104 0.000 0.855 382 L CB 0.160 42.227 42.059 0.014 0.000 1.114 382 L HN 0.582 nan 8.230 nan 0.000 0.485 383 K N 1.562 121.976 120.400 0.025 0.000 2.436 383 K HA -0.000 4.309 4.320 -0.018 0.000 0.275 383 K C -0.526 176.062 176.600 -0.020 0.000 0.999 383 K CA -0.460 55.827 56.287 -0.001 0.000 0.980 383 K CB 0.293 32.786 32.500 -0.010 0.000 0.919 383 K HN 0.430 nan 8.250 nan 0.000 0.484 384 D N 1.326 121.715 120.400 -0.017 0.000 2.533 384 D HA 0.006 4.635 4.640 -0.018 0.000 0.236 384 D C 1.072 177.357 176.300 -0.026 0.000 1.137 384 D CA 1.334 55.321 54.000 -0.022 0.000 0.867 384 D CB 0.422 41.212 40.800 -0.017 0.000 1.170 384 D HN 0.746 nan 8.370 nan 0.000 0.474 385 G N 1.700 110.482 108.800 -0.029 0.000 2.225 385 G HA2 -0.325 3.624 3.960 -0.018 0.000 0.267 385 G HA3 -0.325 3.624 3.960 -0.018 0.000 0.267 385 G C 0.228 175.104 174.900 -0.039 0.000 1.024 385 G CA 0.451 45.533 45.100 -0.030 0.000 0.784 385 G HN 0.511 nan 8.290 nan 0.000 0.507 386 E N 0.136 120.306 120.200 -0.051 0.000 2.158 386 E HA 0.535 4.875 4.350 -0.018 0.000 0.271 386 E C -1.064 175.479 176.600 -0.094 0.000 0.911 386 E CA -0.807 55.552 56.400 -0.070 0.000 0.767 386 E CB 1.111 30.766 29.700 -0.075 0.000 1.120 386 E HN 0.098 nan 8.360 nan 0.000 0.405 387 D N 4.962 125.304 120.400 -0.096 0.000 2.462 387 D HA 0.276 4.905 4.640 -0.018 0.000 0.249 387 D C -1.807 174.404 176.300 -0.149 0.000 1.117 387 D CA -1.841 52.088 54.000 -0.119 0.000 0.900 387 D CB 1.190 41.945 40.800 -0.076 0.000 1.039 387 D HN 0.295 nan 8.370 nan 0.000 0.516 388 P HA 0.264 nan 4.420 nan 0.000 0.249 388 P C 0.748 177.935 177.300 -0.188 0.000 1.229 388 P CA 0.175 63.119 63.100 -0.259 0.000 0.788 388 P CB 0.587 32.020 31.700 -0.446 0.000 1.072 389 G N -0.346 108.355 108.800 -0.165 0.000 2.163 389 G HA2 -0.173 3.777 3.960 -0.018 0.000 0.213 389 G HA3 -0.173 3.777 3.960 -0.018 0.000 0.213 389 G C -0.241 174.740 174.900 0.134 0.000 0.991 389 G CA -0.040 45.067 45.100 0.011 0.000 0.653 389 G HN 0.554 nan 8.290 nan 0.000 0.518 390 Y N -1.381 118.951 120.300 0.054 0.000 2.592 390 Y HA 0.741 5.281 4.550 -0.018 0.000 0.334 390 Y C -0.109 175.830 175.900 0.066 0.000 1.136 390 Y CA -0.928 57.212 58.100 0.066 0.000 1.042 390 Y CB 0.465 38.968 38.460 0.073 0.000 1.325 390 Y HN 0.658 nan 8.280 nan 0.000 0.457 391 T N -0.345 114.346 114.554 0.229 0.000 2.934 391 T HA 0.414 4.754 4.350 -0.018 0.000 0.283 391 T C 0.720 175.567 174.700 0.245 0.000 1.005 391 T CA -0.911 61.288 62.100 0.166 0.000 1.041 391 T CB 1.123 70.099 68.868 0.181 0.000 1.042 391 T HN 0.861 nan 8.240 nan 0.000 0.505 392 L N 0.380 121.645 121.223 0.070 0.000 2.261 392 L HA -0.070 4.259 4.340 -0.018 0.000 0.216 392 L C 2.166 178.994 176.870 -0.069 0.000 1.114 392 L CA 1.223 56.049 54.840 -0.024 0.000 0.777 392 L CB -0.826 41.083 42.059 -0.249 0.000 0.910 392 L HN 0.699 nan 8.230 nan 0.000 0.440 393 Y N 0.400 120.719 120.300 0.031 0.000 2.145 393 Y HA -0.256 4.283 4.550 -0.018 0.000 0.286 393 Y C 2.537 178.456 175.900 0.032 0.000 1.145 393 Y CA 1.248 59.362 58.100 0.023 0.000 1.148 393 Y CB -0.572 37.905 38.460 0.030 0.000 0.981 393 Y HN 0.216 nan 8.280 nan 0.000 0.507 394 D N -0.059 120.483 120.400 0.236 0.000 2.116 394 D HA -0.195 4.434 4.640 -0.018 0.000 0.193 394 D C 2.241 178.580 176.300 0.066 0.000 0.998 394 D CA 1.467 55.561 54.000 0.156 0.000 0.836 394 D CB -0.671 40.248 40.800 0.199 0.000 0.951 394 D HN 0.269 nan 8.370 nan 0.000 0.449 395 L N 0.628 121.862 121.223 0.019 0.000 2.083 395 L HA -0.104 4.226 4.340 -0.018 0.000 0.209 395 L C 2.225 179.027 176.870 -0.114 0.000 1.083 395 L CA 1.585 56.334 54.840 -0.151 0.000 0.752 395 L CB -0.685 41.204 42.059 -0.283 0.000 0.899 395 L HN -0.123 nan 8.230 nan 0.000 0.433 396 S N -1.069 114.610 115.700 -0.035 0.000 2.402 396 S HA -0.222 4.237 4.470 -0.018 0.000 0.229 396 S C 2.030 176.649 174.600 0.031 0.000 1.021 396 S CA 1.409 59.608 58.200 -0.002 0.000 0.974 396 S CB -0.324 62.898 63.200 0.038 0.000 0.800 396 S HN 0.695 nan 8.310 nan 0.000 0.484 397 E N -0.243 119.981 120.200 0.040 0.000 2.076 397 E HA -0.085 4.254 4.350 -0.018 0.000 0.190 397 E C 2.198 178.798 176.600 0.001 0.000 0.979 397 E CA 0.451 56.871 56.400 0.034 0.000 0.807 397 E CB -0.040 29.687 29.700 0.044 0.000 0.761 397 E HN 0.174 nan 8.360 nan 0.000 0.454 398 R N 0.557 121.042 120.500 -0.025 0.000 2.105 398 R HA -0.079 4.251 4.340 -0.018 0.000 0.239 398 R C 2.310 178.591 176.300 -0.032 0.000 1.135 398 R CA 0.949 57.009 56.100 -0.066 0.000 0.967 398 R CB -0.728 29.521 30.300 -0.085 0.000 0.861 398 R HN 0.286 nan 8.270 nan 0.000 0.442 399 L N -0.587 120.634 121.223 -0.004 0.000 2.072 399 L HA -0.050 4.279 4.340 -0.018 0.000 0.205 399 L C 2.474 179.440 176.870 0.159 0.000 1.079 399 L CA 1.026 55.924 54.840 0.096 0.000 0.752 399 L CB -0.317 41.783 42.059 0.068 0.000 0.906 399 L HN 0.128 nan 8.230 nan 0.000 0.436 400 R N 0.180 120.737 120.500 0.095 0.000 2.139 400 R HA -0.187 4.142 4.340 -0.018 0.000 0.243 400 R C 2.247 178.565 176.300 0.031 0.000 1.145 400 R CA 1.333 57.475 56.100 0.070 0.000 0.976 400 R CB -0.333 29.996 30.300 0.048 0.000 0.866 400 R HN 0.339 nan 8.270 nan 0.000 0.449 401 L N -0.492 120.737 121.223 0.010 0.000 2.191 401 L HA -0.151 4.178 4.340 -0.018 0.000 0.212 401 L C 1.872 178.740 176.870 -0.005 0.000 1.103 401 L CA 1.277 56.104 54.840 -0.021 0.000 0.769 401 L CB -0.109 41.907 42.059 -0.071 0.000 0.908 401 L HN 0.062 nan 8.230 nan 0.000 0.438 402 R N -0.655 119.877 120.500 0.054 0.000 2.359 402 R HA 0.162 4.491 4.340 -0.018 0.000 0.231 402 R C 1.203 177.473 176.300 -0.050 0.000 0.913 402 R CA 0.579 56.726 56.100 0.077 0.000 1.075 402 R CB 0.501 30.929 30.300 0.214 0.000 1.087 402 R HN 0.362 nan 8.270 nan 0.000 0.515 403 G N -0.474 108.272 108.800 -0.089 0.000 2.213 403 G HA2 -0.233 3.717 3.960 -0.018 0.000 0.226 403 G HA3 -0.233 3.717 3.960 -0.018 0.000 0.226 403 G C -0.348 174.393 174.900 -0.265 0.000 0.992 403 G CA -0.449 44.505 45.100 -0.244 0.000 0.632 403 G HN 0.231 nan 8.290 nan 0.000 0.511 404 W N 0.831 122.145 121.300 0.024 0.000 2.316 404 W HA 0.694 5.344 4.660 -0.017 0.000 0.321 404 W C 0.468 176.988 176.519 0.002 0.000 1.203 404 W CA -0.693 56.663 57.345 0.017 0.000 1.214 404 W CB 1.043 30.523 29.460 0.035 0.000 1.169 404 W HN 0.126 nan 8.180 nan 0.000 0.561 405 Q N 2.506 122.455 119.800 0.248 0.000 2.425 405 Q HA 0.434 4.764 4.340 -0.018 0.000 0.254 405 Q C -1.610 174.471 176.000 0.136 0.000 1.032 405 Q CA -0.392 55.502 55.803 0.152 0.000 0.798 405 Q CB 0.914 29.711 28.738 0.097 0.000 1.210 405 Q HN 0.374 nan 8.270 nan 0.000 0.491 406 V N 7.657 127.641 119.914 0.116 0.000 2.326 406 V HA 0.466 4.575 4.120 -0.018 0.000 0.281 406 V C -2.136 173.989 176.094 0.051 0.000 1.015 406 V CA -1.736 60.599 62.300 0.058 0.000 0.823 406 V CB 1.239 33.080 31.823 0.031 0.000 1.009 406 V HN 0.745 nan 8.190 nan 0.000 0.436 407 P HA 0.308 nan 4.420 nan 0.000 0.271 407 P C -0.612 176.731 177.300 0.071 0.000 1.216 407 P CA 0.130 63.323 63.100 0.156 0.000 0.771 407 P CB 1.343 33.199 31.700 0.261 0.000 0.864 408 A N 4.152 127.010 122.820 0.062 0.000 2.343 408 A HA 0.855 5.164 4.320 -0.018 0.000 0.316 408 A C -0.758 176.828 177.584 0.003 0.000 1.104 408 A CA -0.520 51.390 52.037 -0.210 0.000 0.768 408 A CB 0.585 19.367 19.000 -0.363 0.000 1.213 408 A HN 0.553 nan 8.150 nan 0.000 0.456 409 F N -0.717 119.135 119.950 -0.163 0.000 2.713 409 F HA 0.750 5.266 4.527 -0.018 0.000 0.311 409 F C -0.095 175.682 175.800 -0.039 0.000 1.141 409 F CA -0.605 57.391 58.000 -0.007 0.000 0.939 409 F CB 0.954 39.972 39.000 0.030 0.000 1.325 409 F HN 0.530 nan 8.300 nan 0.000 0.453 410 T N 0.525 115.251 114.554 0.286 0.000 2.922 410 T HA 0.719 5.058 4.350 -0.018 0.000 0.285 410 T C -0.068 174.773 174.700 0.235 0.000 1.005 410 T CA -0.782 61.406 62.100 0.147 0.000 1.061 410 T CB 1.347 70.300 68.868 0.143 0.000 1.007 410 T HN 0.743 nan 8.240 nan 0.000 0.502 411 L N 1.093 122.363 121.223 0.079 0.000 2.490 411 L HA 0.603 4.932 4.340 -0.018 0.000 0.245 411 L C 1.490 178.317 176.870 -0.071 0.000 1.185 411 L CA -0.941 53.899 54.840 0.000 0.000 0.813 411 L CB 0.022 42.026 42.059 -0.092 0.000 1.233 411 L HN 0.941 nan 8.230 nan 0.000 0.489 412 G N -1.603 107.065 108.800 -0.220 0.000 2.525 412 G HA2 0.474 4.423 3.960 -0.018 0.000 0.287 412 G HA3 0.474 4.423 3.960 -0.018 0.000 0.287 412 G C 0.481 175.322 174.900 -0.098 0.000 1.350 412 G CA -0.003 45.010 45.100 -0.145 0.000 1.039 412 G HN 0.968 nan 8.290 nan 0.000 0.513 413 G N -0.150 108.619 108.800 -0.052 0.000 2.690 413 G HA2 -0.373 3.576 3.960 -0.018 0.000 0.334 413 G HA3 -0.373 3.576 3.960 -0.018 0.000 0.334 413 G C 1.098 175.977 174.900 -0.035 0.000 1.250 413 G CA 1.155 46.234 45.100 -0.035 0.000 0.994 413 G HN 0.698 nan 8.290 nan 0.000 0.549 414 E N 0.972 121.144 120.200 -0.046 0.000 2.371 414 E HA 0.373 4.712 4.350 -0.018 0.000 0.194 414 E C 2.396 178.967 176.600 -0.049 0.000 1.012 414 E CA 0.623 56.999 56.400 -0.040 0.000 0.860 414 E CB -0.017 29.659 29.700 -0.039 0.000 0.811 414 E HN 0.645 nan 8.360 nan 0.000 0.502 415 A N 0.522 123.300 122.820 -0.069 0.000 2.415 415 A HA 0.028 4.337 4.320 -0.018 0.000 0.248 415 A C 1.781 179.333 177.584 -0.054 0.000 1.299 415 A CA 0.240 52.233 52.037 -0.073 0.000 0.899 415 A CB -0.439 18.496 19.000 -0.109 0.000 0.997 415 A HN 0.153 nan 8.150 nan 0.000 0.506 416 T N -0.331 114.201 114.554 -0.036 0.000 2.792 416 T HA -0.248 4.092 4.350 -0.018 0.000 0.268 416 T C 1.493 176.196 174.700 0.004 0.000 1.059 416 T CA 2.328 64.424 62.100 -0.008 0.000 1.136 416 T CB -0.404 68.464 68.868 -0.000 0.000 0.846 416 T HN 0.530 nan 8.240 nan 0.000 0.489 417 D N -0.442 119.952 120.400 -0.009 0.000 2.289 417 D HA 0.157 4.786 4.640 -0.018 0.000 0.207 417 D C 0.562 176.854 176.300 -0.014 0.000 0.966 417 D CA 0.153 54.151 54.000 -0.004 0.000 0.868 417 D CB -0.084 40.709 40.800 -0.012 0.000 0.943 417 D HN 0.496 nan 8.370 nan 0.000 0.514 418 I N 0.910 121.457 120.570 -0.039 0.000 2.428 418 I HA 0.130 4.289 4.170 -0.018 0.000 0.289 418 I C -0.322 175.732 176.117 -0.105 0.000 1.019 418 I CA -0.600 60.657 61.300 -0.073 0.000 1.351 418 I CB 1.858 39.802 38.000 -0.093 0.000 1.412 418 I HN -0.317 nan 8.210 nan 0.000 0.513 419 V N 7.073 126.889 119.914 -0.163 0.000 2.448 419 V HA 0.435 4.544 4.120 -0.018 0.000 0.295 419 V C 0.009 175.864 176.094 -0.398 0.000 1.025 419 V CA -0.592 61.538 62.300 -0.283 0.000 0.859 419 V CB 1.694 33.326 31.823 -0.317 0.000 0.988 419 V HN 0.552 nan 8.190 nan 0.000 0.431 420 V N 2.389 121.957 119.914 -0.576 0.000 3.046 420 V HA 0.735 4.844 4.120 -0.018 0.000 0.316 420 V C -0.472 175.092 176.094 -0.883 0.000 1.104 420 V CA -0.991 60.889 62.300 -0.700 0.000 1.006 420 V CB 2.190 33.622 31.823 -0.652 0.000 1.058 420 V HN 0.818 nan 8.190 nan 0.000 0.440 421 M N 2.572 121.594 119.600 -0.963 0.000 2.364 421 M HA 0.609 5.078 4.480 -0.018 0.000 0.334 421 M C -0.615 175.281 176.300 -0.673 0.000 1.107 421 M CA -0.583 54.205 55.300 -0.853 0.000 0.988 421 M CB 1.566 33.562 32.600 -1.006 0.000 1.673 421 M HN 0.924 nan 8.290 nan 0.000 0.441 422 R N 4.856 125.161 120.500 -0.325 0.000 2.621 422 R HA 0.689 5.018 4.340 -0.018 0.000 0.292 422 R C -1.998 174.284 176.300 -0.029 0.000 0.969 422 R CA -0.506 55.536 56.100 -0.097 0.000 0.887 422 R CB 1.473 31.823 30.300 0.083 0.000 1.180 422 R HN 0.799 nan 8.270 nan 0.000 0.450 423 I N 4.741 125.307 120.570 -0.006 0.000 2.410 423 I HA 0.305 4.464 4.170 -0.018 0.000 0.286 423 I C -0.298 175.770 176.117 -0.083 0.000 1.009 423 I CA -0.701 60.577 61.300 -0.037 0.000 1.111 423 I CB 1.970 39.984 38.000 0.023 0.000 1.262 423 I HN 0.414 nan 8.210 nan 0.000 0.443 424 M N 5.372 124.866 119.600 -0.177 0.000 2.113 424 M HA 0.270 4.739 4.480 -0.018 0.000 0.352 424 M C -0.885 175.328 176.300 -0.146 0.000 1.170 424 M CA -0.341 54.827 55.300 -0.220 0.000 1.053 424 M CB 1.051 33.387 32.600 -0.442 0.000 1.601 424 M HN 0.541 nan 8.290 nan 0.000 0.459 425 C N 5.868 125.166 119.300 -0.003 0.000 2.200 425 C HA 0.478 4.927 4.460 -0.018 0.000 0.328 425 C C 0.896 175.980 174.990 0.156 0.000 1.148 425 C CA -0.801 58.305 59.018 0.147 0.000 1.624 425 C CB -0.900 26.969 27.740 0.215 0.000 2.167 425 C HN 0.833 nan 8.230 nan 0.000 0.484 426 R N 2.431 122.985 120.500 0.089 0.000 2.893 426 R HA 0.599 4.928 4.340 -0.018 0.000 0.245 426 R C -0.025 176.298 176.300 0.038 0.000 1.192 426 R CA -0.876 55.231 56.100 0.012 0.000 1.077 426 R CB 0.820 31.012 30.300 -0.181 0.000 1.253 426 R HN 0.643 nan 8.270 nan 0.000 0.505 427 R N -0.198 120.281 120.500 -0.035 0.000 2.502 427 R HA 0.114 4.443 4.340 -0.018 0.000 0.292 427 R C 0.298 176.522 176.300 -0.126 0.000 0.998 427 R CA 1.745 57.784 56.100 -0.101 0.000 1.056 427 R CB -0.177 30.038 30.300 -0.142 0.000 0.939 427 R HN 0.969 nan 8.270 nan 0.000 0.411 428 G N 3.800 112.462 108.800 -0.230 0.000 2.307 428 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.210 428 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.210 428 G C -0.208 174.658 174.900 -0.056 0.000 1.005 428 G CA -0.035 44.947 45.100 -0.198 0.000 0.634 428 G HN 0.587 nan 8.290 nan 0.000 0.496 429 F N 4.366 124.249 119.950 -0.112 0.000 2.567 429 F HA 0.608 5.123 4.527 -0.019 0.000 0.352 429 F C 0.469 176.337 175.800 0.114 0.000 1.229 429 F CA -1.186 56.798 58.000 -0.027 0.000 1.228 429 F CB 0.040 39.053 39.000 0.021 0.000 1.568 429 F HN 0.046 nan 8.300 nan 0.000 0.634 430 E N 2.963 123.176 120.200 0.021 0.000 2.359 430 E HA 0.071 4.410 4.350 -0.018 0.000 0.255 430 E C 1.268 177.779 176.600 -0.147 0.000 1.191 430 E CA -0.474 55.917 56.400 -0.015 0.000 0.952 430 E CB 0.615 30.372 29.700 0.094 0.000 1.152 430 E HN 0.567 nan 8.360 nan 0.000 0.496 431 M N 1.191 120.703 119.600 -0.146 0.000 2.089 431 M HA -0.216 4.253 4.480 -0.018 0.000 0.257 431 M C 1.060 177.248 176.300 -0.187 0.000 1.071 431 M CA 1.779 56.961 55.300 -0.197 0.000 1.096 431 M CB -0.392 32.074 32.600 -0.223 0.000 1.330 431 M HN 0.366 nan 8.290 nan 0.000 0.403 432 D N -0.842 119.441 120.400 -0.195 0.000 2.123 432 D HA -0.171 4.458 4.640 -0.018 0.000 0.196 432 D C 1.879 178.013 176.300 -0.277 0.000 0.992 432 D CA 1.595 55.428 54.000 -0.279 0.000 0.833 432 D CB -0.384 40.149 40.800 -0.445 0.000 0.954 432 D HN 0.416 nan 8.370 nan 0.000 0.455 433 F N 1.234 121.123 119.950 -0.102 0.000 2.206 433 F HA 0.011 4.527 4.527 -0.019 0.000 0.298 433 F C 2.512 178.271 175.800 -0.068 0.000 1.090 433 F CA 0.689 58.705 58.000 0.027 0.000 1.323 433 F CB -0.694 38.359 39.000 0.087 0.000 1.028 433 F HN -0.104 nan 8.300 nan 0.000 0.492 434 A N -0.030 122.620 122.820 -0.282 0.000 1.917 434 A HA -0.224 4.085 4.320 -0.018 0.000 0.219 434 A C 2.254 179.876 177.584 0.063 0.000 1.182 434 A CA 1.861 53.818 52.037 -0.133 0.000 0.633 434 A CB -0.644 18.301 19.000 -0.092 0.000 0.819 434 A HN 0.246 nan 8.150 nan 0.000 0.448 435 E N -0.601 119.637 120.200 0.063 0.000 2.085 435 E HA -0.182 4.158 4.350 -0.018 0.000 0.194 435 E C 1.978 178.634 176.600 0.093 0.000 0.994 435 E CA 1.302 57.757 56.400 0.092 0.000 0.801 435 E CB -0.486 29.231 29.700 0.028 0.000 0.743 435 E HN 0.501 nan 8.360 nan 0.000 0.453 436 L N 1.097 122.399 121.223 0.132 0.000 2.027 436 L HA -0.105 4.224 4.340 -0.018 0.000 0.206 436 L C 2.344 179.357 176.870 0.237 0.000 1.074 436 L CA 1.413 56.390 54.840 0.229 0.000 0.745 436 L CB -0.983 41.283 42.059 0.345 0.000 0.898 436 L HN 0.166 nan 8.230 nan 0.000 0.433 437 L N -0.932 120.345 121.223 0.090 0.000 2.021 437 L HA -0.313 4.016 4.340 -0.018 0.000 0.215 437 L C 2.582 179.385 176.870 -0.111 0.000 1.074 437 L CA 2.154 56.759 54.840 -0.392 0.000 0.760 437 L CB -0.390 41.319 42.059 -0.584 0.000 0.889 437 L HN 0.379 nan 8.230 nan 0.000 0.433 438 L N -0.440 120.766 121.223 -0.030 0.000 2.083 438 L HA -0.267 4.062 4.340 -0.018 0.000 0.209 438 L C 2.507 179.417 176.870 0.067 0.000 1.083 438 L CA 1.403 56.233 54.840 -0.017 0.000 0.752 438 L CB -0.346 41.678 42.059 -0.058 0.000 0.899 438 L HN 0.350 nan 8.230 nan 0.000 0.433 439 E N -0.177 120.074 120.200 0.086 0.000 2.051 439 E HA -0.233 4.106 4.350 -0.018 0.000 0.192 439 E C 1.750 178.431 176.600 0.135 0.000 0.991 439 E CA 1.350 57.815 56.400 0.108 0.000 0.799 439 E CB 0.079 29.846 29.700 0.111 0.000 0.748 439 E HN 0.440 nan 8.360 nan 0.000 0.449 440 D N -0.418 120.081 120.400 0.165 0.000 2.178 440 D HA -0.167 4.462 4.640 -0.018 0.000 0.201 440 D C 1.643 178.016 176.300 0.122 0.000 0.980 440 D CA 0.803 54.908 54.000 0.175 0.000 0.842 440 D CB -0.199 40.786 40.800 0.308 0.000 0.948 440 D HN 0.206 nan 8.370 nan 0.000 0.472 441 Y N 1.900 122.181 120.300 -0.031 0.000 2.114 441 Y HA -0.178 4.361 4.550 -0.018 0.000 0.284 441 Y C 2.219 178.111 175.900 -0.014 0.000 1.143 441 Y CA 1.493 59.566 58.100 -0.046 0.000 1.135 441 Y CB -0.010 38.402 38.460 -0.080 0.000 0.980 441 Y HN -0.181 nan 8.280 nan 0.000 0.499 442 K N -0.253 120.303 120.400 0.260 0.000 1.991 442 K HA -0.226 4.083 4.320 -0.018 0.000 0.212 442 K C 2.340 179.007 176.600 0.112 0.000 1.049 442 K CA 1.512 57.901 56.287 0.170 0.000 0.932 442 K CB -0.622 31.947 32.500 0.115 0.000 0.717 442 K HN 0.361 nan 8.250 nan 0.000 0.441 443 A N 1.034 123.916 122.820 0.104 0.000 1.958 443 A HA -0.238 4.071 4.320 -0.018 0.000 0.221 443 A C 2.219 179.860 177.584 0.095 0.000 1.178 443 A CA 2.240 54.337 52.037 0.101 0.000 0.642 443 A CB -0.665 18.395 19.000 0.101 0.000 0.816 443 A HN 0.239 nan 8.150 nan 0.000 0.453 444 S N -0.305 115.418 115.700 0.037 0.000 2.355 444 S HA -0.066 4.393 4.470 -0.018 0.000 0.222 444 S C 1.820 176.405 174.600 -0.025 0.000 1.031 444 S CA 1.351 59.540 58.200 -0.017 0.000 0.993 444 S CB -0.472 62.644 63.200 -0.141 0.000 0.859 444 S HN 0.532 nan 8.310 nan 0.000 0.453 445 L N 1.396 122.572 121.223 -0.078 0.000 2.043 445 L HA -0.183 4.146 4.340 -0.018 0.000 0.212 445 L C 2.613 179.500 176.870 0.029 0.000 1.075 445 L CA 1.396 56.186 54.840 -0.084 0.000 0.752 445 L CB -0.474 41.585 42.059 -0.001 0.000 0.891 445 L HN 0.276 nan 8.230 nan 0.000 0.432 446 K N -0.715 119.727 120.400 0.070 0.000 2.097 446 K HA -0.225 4.084 4.320 -0.018 0.000 0.205 446 K C 2.252 178.903 176.600 0.086 0.000 1.050 446 K CA 1.318 57.648 56.287 0.071 0.000 0.938 446 K CB -0.143 32.403 32.500 0.076 0.000 0.718 446 K HN 0.160 nan 8.250 nan 0.000 0.442 447 Y N 1.389 121.711 120.300 0.036 0.000 2.145 447 Y HA -0.205 4.335 4.550 -0.017 0.000 0.286 447 Y C 1.854 177.835 175.900 0.134 0.000 1.145 447 Y CA 1.555 59.718 58.100 0.106 0.000 1.148 447 Y CB -0.078 38.449 38.460 0.110 0.000 0.981 447 Y HN -0.020 nan 8.280 nan 0.000 0.507 448 L N -1.202 120.158 121.223 0.229 0.000 2.093 448 L HA -0.215 4.114 4.340 -0.018 0.000 0.208 448 L C 2.788 179.709 176.870 0.084 0.000 1.085 448 L CA 1.530 56.471 54.840 0.168 0.000 0.755 448 L CB -0.832 41.301 42.059 0.124 0.000 0.904 448 L HN 0.186 nan 8.230 nan 0.000 0.435 449 S N -0.217 115.515 115.700 0.053 0.000 2.370 449 S HA -0.219 4.240 4.470 -0.018 0.000 0.226 449 S C 1.610 176.157 174.600 -0.088 0.000 1.033 449 S CA 1.792 60.003 58.200 0.019 0.000 1.011 449 S CB -0.209 63.006 63.200 0.025 0.000 0.852 449 S HN 0.399 nan 8.310 nan 0.000 0.457 450 D N -0.001 120.266 120.400 -0.221 0.000 2.317 450 D HA 0.090 4.719 4.640 -0.018 0.000 0.211 450 D C -0.145 175.723 176.300 -0.721 0.000 0.966 450 D CA 0.744 54.459 54.000 -0.474 0.000 0.876 450 D CB -0.032 40.397 40.800 -0.617 0.000 0.927 450 D HN 0.600 nan 8.370 nan 0.000 0.519 451 H N -1.309 117.642 119.070 -0.198 0.000 2.569 451 H HA 0.231 4.776 4.556 -0.018 0.000 0.247 451 H C -1.826 173.477 175.328 -0.041 0.000 1.346 451 H CA -1.365 54.592 56.048 -0.152 0.000 1.502 451 H CB 1.549 31.161 29.762 -0.251 0.000 1.512 451 H HN -0.102 nan 8.280 nan 0.000 0.502 452 P HA -0.139 nan 4.420 nan 0.000 0.222 452 P C 1.286 178.631 177.300 0.075 0.000 1.147 452 P CA 0.942 64.076 63.100 0.057 0.000 0.790 452 P CB 0.422 32.138 31.700 0.026 0.000 0.780 453 K N -0.418 120.029 120.400 0.079 0.000 2.211 453 K HA -0.103 4.206 4.320 -0.018 0.000 0.204 453 K C 1.858 178.507 176.600 0.081 0.000 1.047 453 K CA 0.963 57.293 56.287 0.071 0.000 0.935 453 K CB -0.591 31.950 32.500 0.067 0.000 0.728 453 K HN 0.239 nan 8.250 nan 0.000 0.452 454 L N 0.859 122.148 121.223 0.110 0.000 2.291 454 L HA -0.110 4.219 4.340 -0.018 0.000 0.214 454 L C 1.243 178.182 176.870 0.115 0.000 1.120 454 L CA 0.236 55.147 54.840 0.119 0.000 0.799 454 L CB -0.157 42.002 42.059 0.166 0.000 0.925 454 L HN 0.277 nan 8.230 nan 0.000 0.446 455 Q N 0.203 120.073 119.800 0.117 0.000 2.262 455 Q HA 0.110 4.439 4.340 -0.018 0.000 0.298 455 Q C 1.036 177.089 176.000 0.089 0.000 1.083 455 Q CA 1.105 56.977 55.803 0.116 0.000 0.962 455 Q CB 0.380 29.176 28.738 0.097 0.000 1.104 455 Q HN 0.360 nan 8.270 nan 0.000 0.376 456 G N 3.539 112.398 108.800 0.098 0.000 2.258 456 G HA2 -0.296 3.654 3.960 -0.018 0.000 0.233 456 G HA3 -0.296 3.654 3.960 -0.018 0.000 0.233 456 G C 0.590 175.523 174.900 0.055 0.000 1.006 456 G CA 0.231 45.376 45.100 0.075 0.000 0.620 456 G HN 0.663 nan 8.290 nan 0.000 0.511 457 I N 2.019 122.623 120.570 0.056 0.000 2.090 457 I HA 0.126 4.286 4.170 -0.018 0.000 0.236 457 I C 2.231 178.353 176.117 0.008 0.000 1.064 457 I CA 1.309 62.628 61.300 0.032 0.000 1.324 457 I CB -0.504 37.519 38.000 0.038 0.000 1.044 457 I HN 0.449 nan 8.210 nan 0.000 0.399 458 A N 1.429 124.265 122.820 0.026 0.000 2.477 458 A HA 0.170 4.479 4.320 -0.018 0.000 0.246 458 A C 0.589 178.080 177.584 -0.154 0.000 1.078 458 A CA 0.093 52.121 52.037 -0.015 0.000 0.770 458 A CB -0.016 19.021 19.000 0.061 0.000 1.011 458 A HN 0.593 nan 8.150 nan 0.000 0.494 459 Q N 0.937 120.543 119.800 -0.324 0.000 1.956 459 Q HA 0.195 4.524 4.340 -0.018 0.000 0.217 459 Q C -0.517 175.103 176.000 -0.633 0.000 0.835 459 Q CA -0.392 54.982 55.803 -0.714 0.000 0.974 459 Q CB -0.154 28.346 28.738 -0.397 0.000 1.258 459 Q HN 0.611 nan 8.270 nan 0.000 0.406 460 Q N 1.651 121.222 119.800 -0.382 0.000 2.257 460 Q HA 0.366 4.695 4.340 -0.018 0.000 0.255 460 Q C -0.995 175.008 176.000 0.005 0.000 0.920 460 Q CA -0.160 55.552 55.803 -0.151 0.000 0.927 460 Q CB 1.184 29.893 28.738 -0.047 0.000 1.229 460 Q HN 0.162 nan 8.270 nan 0.000 0.433 461 N N 1.298 120.072 118.700 0.123 0.000 2.483 461 N HA 0.125 4.854 4.740 -0.018 0.000 0.264 461 N C -0.791 174.863 175.510 0.239 0.000 1.197 461 N CA 0.290 53.522 53.050 0.304 0.000 0.927 461 N CB 0.734 39.380 38.487 0.264 0.000 1.065 461 N HN 0.501 nan 8.380 nan 0.000 0.461 462 S N 1.271 117.139 115.700 0.280 0.000 2.614 462 S HA 0.194 4.653 4.470 -0.018 0.000 0.265 462 S C 0.066 174.782 174.600 0.194 0.000 1.303 462 S CA -0.562 57.773 58.200 0.225 0.000 1.000 462 S CB 0.233 63.569 63.200 0.227 0.000 0.935 462 S HN 0.421 nan 8.310 nan 0.000 0.551 463 F N 3.094 123.056 119.950 0.021 0.000 2.593 463 F HA 0.052 4.568 4.527 -0.018 0.000 0.393 463 F C 1.434 177.154 175.800 -0.134 0.000 1.037 463 F CA -0.253 57.732 58.000 -0.024 0.000 1.195 463 F CB 0.226 39.230 39.000 0.007 0.000 1.034 463 F HN 0.620 nan 8.300 nan 0.000 0.552 464 K N 4.296 124.319 120.400 -0.628 0.000 2.373 464 K HA 0.076 4.386 4.320 -0.018 0.000 0.200 464 K C 0.802 176.777 176.600 -1.042 0.000 1.054 464 K CA 0.221 55.910 56.287 -0.997 0.000 1.065 464 K CB -0.049 31.552 32.500 -1.498 0.000 0.886 464 K HN 0.634 nan 8.250 nan 0.000 0.546 465 H N 0.407 118.794 119.070 -1.138 0.000 2.544 465 H HA 0.147 4.692 4.556 -0.018 0.000 0.269 465 H C 0.175 175.155 175.328 -0.581 0.000 0.970 465 H CA 0.930 56.511 56.048 -0.779 0.000 1.219 465 H CB 1.089 30.537 29.762 -0.523 0.000 1.421 465 H HN 0.238 nan 8.280 nan 0.000 0.555 466 T N 0.000 114.273 114.554 -0.468 0.000 3.816 466 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 466 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 466 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658